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CHEMDIV-ZINC07000510

 MMsINC code: MMs01069355
Type: Neutral
Formula: C25H30N4O
SMILES:   O=C(Nc1ccc(cc1)C)c1cnn(c1C1CCNCC1)-c1ccc(cc1)C(C)C
InChI:   InChI=1/C25H30N4O/c1-17(2)19-6-10-22(11-7-19)29-24(20-12-14-26-15-13-20)23(16-27-29)25(30)28-21-8-4-18(3)5-9-21/h4-11,16-17,20,26H,12-15H2,1-3H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.542 g/mol  logS: -5.86889  SlogP: 5.02342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456017  Sterimol/B1: 3.12844  Sterimol/B2: 4.35416  Sterimol/B3: 4.88533
  Sterimol/B4: 5.55453  Sterimol/L: 20.5558 
 
 Surface and Volume Properties
  Accessible surface: 710.358  Positive charged surface: 486.045  Negative charged surface: 224.313  Volume: 410.5
  Hydrophobic surface: 610.575  Hydrophilic surface: 99.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01069356
CHEMDIV-ZINC07000510