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CHEMDIV-ZINC04760940

 MMsINC code: MMs00948360
Type: Neutral
Formula: C25H32N4O2
SMILES:   O(C)c1ccccc1Nc1ncc(c2c1cccc2)C(=O)NCCN(CCCC)CC
InChI:   InChI=1/C25H32N4O2/c1-4-6-16-29(5-2)17-15-26-25(30)21-18-27-24(20-12-8-7-11-19(20)21)28-22-13-9-10-14-23(22)31-3/h7-14,18H,4-6,15-17H2,1-3H3,(H,26,30)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.557 g/mol  logS: -5.40201  SlogP: 4.8388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417387  Sterimol/B1: 2.47771  Sterimol/B2: 6.05734  Sterimol/B3: 6.25628
  Sterimol/B4: 6.70493  Sterimol/L: 22.088 
 
 Surface and Volume Properties
  Accessible surface: 773.762  Positive charged surface: 553.351  Negative charged surface: 209.487  Volume: 432.75
  Hydrophobic surface: 670.373  Hydrophilic surface: 103.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00948361
CHEMDIV-ZINC04760940