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ENAMINE-ZINC06598413

 MMsINC code: MMs01682542
Type: Neutral
Formula: C22H28N4O2
SMILES:   O=C(NC1CCCCC1NC(=O)Nc1cc(ccc1)C)Nc1cc(ccc1)C
InChI:   InChI=1/C22H28N4O2/c1-15-7-5-9-17(13-15)23-21(27)25-19-11-3-4-12-20(19)26-22(28)24-18-10-6-8-16(2)14-18/h5-10,13-14,19-20H,3-4,11-12H2,1-2H3,(H2,23,25,27)(H2,24,26,28)/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.4104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.492 g/mol  logS: -5.1696  SlogP: 4.55784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507328  Sterimol/B1: 2.88998  Sterimol/B2: 4.99916  Sterimol/B3: 5.54769
  Sterimol/B4: 7.55079  Sterimol/L: 19.7865 
 
 Surface and Volume Properties
  Accessible surface: 704.764  Positive charged surface: 465.34  Negative charged surface: 239.424  Volume: 384.5
  Hydrophobic surface: 601.113  Hydrophilic surface: 103.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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.