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COMGENEX-ZINC06690807

 MMsINC code: MMs01186346
Type: Neutral
Formula: C20H26N4O3
SMILES:   OC(=O)c1cc2nc(n(c2cc1)CC1CC1)C1N(CCC1)C(=O)NC(C)C
InChI:   InChI=1/C20H26N4O3/c1-12(2)21-20(27)23-9-3-4-17(23)18-22-15-10-14(19(25)26)7-8-16(15)24(18)11-13-5-6-13/h7-8,10,12-13,17H,3-6,9,11H2,1-2H3,(H,21,27)(H,25,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.2558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.453 g/mol  logS: -3.21668  SlogP: 3.7613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181741  Sterimol/B1: 2.67764  Sterimol/B2: 4.73285  Sterimol/B3: 6.07859
  Sterimol/B4: 8.71377  Sterimol/L: 14.3599 
 
 Surface and Volume Properties
  Accessible surface: 648.849  Positive charged surface: 443.167  Negative charged surface: 205.683  Volume: 365.375
  Hydrophobic surface: 439.138  Hydrophilic surface: 209.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01186347
COMGENEX-ZINC06690807