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COMGENEX-ZINC00741816

 MMsINC code: MMs01126663
Type: Neutral
Formula: C21H26N4O2
SMILES:   O=C(N1CCN(CC1)C(=O)NCc1ccccc1)C(N)Cc1ccccc1
InChI:   InChI=1/C21H26N4O2/c22-19(15-17-7-3-1-4-8-17)20(26)24-11-13-25(14-12-24)21(27)23-16-18-9-5-2-6-10-18/h1-10,19H,11-16,22H2,(H,23,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.465 g/mol  logS: -3.00239  SlogP: 1.87677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051307  Sterimol/B1: 2.43044  Sterimol/B2: 3.52402  Sterimol/B3: 3.83661
  Sterimol/B4: 9.30485  Sterimol/L: 17.1865 
 
 Surface and Volume Properties
  Accessible surface: 665.073  Positive charged surface: 433.682  Negative charged surface: 231.391  Volume: 365.75
  Hydrophobic surface: 546.807  Hydrophilic surface: 118.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01126664
COMGENEX-ZINC00741816