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ASINEX-ZINC04897645

 MMsINC code: MMs00398169
Type: Neutral
Formula: C24H30N4O3
SMILES:   O=C(NC1CCN(CC1)C(=O)NCc1ccccc1)C(NC(=O)C)Cc1ccccc1
InChI:   InChI=1/C24H30N4O3/c1-18(29)26-22(16-19-8-4-2-5-9-19)23(30)27-21-12-14-28(15-13-21)24(31)25-17-20-10-6-3-7-11-20/h2-11,21-22H,12-17H2,1H3,(H,25,31)(H,26,29)(H,27,30)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.529 g/mol  logS: -4.00049  SlogP: 2.49057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10318  Sterimol/B1: 2.38516  Sterimol/B2: 4.53581  Sterimol/B3: 6.31194
  Sterimol/B4: 8.56459  Sterimol/L: 20.0691 
 
 Surface and Volume Properties
  Accessible surface: 747.969  Positive charged surface: 487.224  Negative charged surface: 260.745  Volume: 421.875
  Hydrophobic surface: 639.709  Hydrophilic surface: 108.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.