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ANALYTICONDISCOVERY-ZINC03841809

 MMsINC code: MMs00028554
Type: Neutral
Formula: C24H31N5O3
SMILES:   O=C1N2C(C3CC(CN(C3)C(=O)c3ccc(N(C)C)cc3)C2)=CC=C1NC(=O)NC(C)
C
InChI:   InChI=1/C24H31N5O3/c1-15(2)25-24(32)26-20-9-10-21-18-11-16(13-29(21)23(20)31)12-28(14-18)22(30)17-5-7-19(8-6-17)27(3)4/h5-10,15-16,18H,11-14H2,1-4H3,(H2,25,26,32)/t16-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.544 g/mol  logS: -3.71106  SlogP: 2.1621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108762  Sterimol/B1: 3.46377  Sterimol/B2: 3.88893  Sterimol/B3: 4.70893
  Sterimol/B4: 10.0575  Sterimol/L: 17.1535 
 
 Surface and Volume Properties
  Accessible surface: 711.444  Positive charged surface: 538.286  Negative charged surface: 173.158  Volume: 424.75
  Hydrophobic surface: 571.77  Hydrophilic surface: 139.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.