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CHEMBRIDGE-ZINC02303736

 MMsINC code: MMs00706674
Type: Neutral
Formula: C28H30N4O
SMILES:   O(CCC)c1ccc(cc1)-c1nc(N2CCN(CC2)Cc2ccccc2)c2c(n1)cccc2
InChI:   InChI=1/C28H30N4O/c1-2-20-33-24-14-12-23(13-15-24)27-29-26-11-7-6-10-25(26)28(30-27)32-18-16-31(17-19-32)21-22-8-4-3-5-9-22/h3-15H,2,16-21H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.575 g/mol  logS: -7.45274  SlogP: 5.6742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595089  Sterimol/B1: 3.70791  Sterimol/B2: 4.21271  Sterimol/B3: 4.50649
  Sterimol/B4: 12.7485  Sterimol/L: 17.7054 
 
 Surface and Volume Properties
  Accessible surface: 787.111  Positive charged surface: 522.061  Negative charged surface: 254.229  Volume: 449.5
  Hydrophobic surface: 715.678  Hydrophilic surface: 71.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00706675
CHEMBRIDGE-ZINC02303736