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ANALYTICONDISCOVERY-ZINC03838398

 MMsINC code: MMs00025885
Type: Neutral
Formula: C24H32N4O4
SMILES:   O=C(NC(Cc1ccccc1)C(=O)N)C1N(CCC1NC(=O)C=C(C)C)C(=O)C=C(C)C
InChI:   InChI=1/C24H32N4O4/c1-15(2)12-20(29)26-18-10-11-28(21(30)13-16(3)4)22(18)24(32)27-19(23(25)31)14-17-8-6-5-7-9-17/h5-9,12-13,18-19,22H,10-11,14H2,1-4H3,(H2,25,31)(H,26,29)(H,27,32)/t18-,19+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.544 g/mol  logS: -4.77486  SlogP: 1.21727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103868  Sterimol/B1: 3.34748  Sterimol/B2: 3.9578  Sterimol/B3: 4.39817
  Sterimol/B4: 9.1048  Sterimol/L: 17.5038 
 
 Surface and Volume Properties
  Accessible surface: 702.457  Positive charged surface: 466.484  Negative charged surface: 235.973  Volume: 432.625
  Hydrophobic surface: 551.758  Hydrophilic surface: 150.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.