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COMGENEX-ZINC06769621

 MMsINC code: MMs01202996
Type: Neutral
Formula: C25H30N4O2
SMILES:   O(C(C(=O)N(Cc1n(ncc1)-c1ccccc1)CCN1CCCC1)c1ccccc1)C
InChI:   InChI=1/C25H30N4O2/c1-31-24(21-10-4-2-5-11-21)25(30)28(19-18-27-16-8-9-17-27)20-23-14-15-26-29(23)22-12-6-3-7-13-22/h2-7,10-15,24H,8-9,16-20H2,1H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.541 g/mol  logS: -4.09266  SlogP: 4.0463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.274748  Sterimol/B1: 2.08475  Sterimol/B2: 2.92906  Sterimol/B3: 7.69025
  Sterimol/B4: 9.13871  Sterimol/L: 15.6652 
 
 Surface and Volume Properties
  Accessible surface: 684.307  Positive charged surface: 501.54  Negative charged surface: 182.766  Volume: 424.75
  Hydrophobic surface: 644.823  Hydrophilic surface: 39.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01202997
COMGENEX-ZINC06769621