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CHEMDIV-ZINC04712103

 MMsINC code: MMs00943431
Type: Neutral
Formula: C25H35N3O2
SMILES:   O(C)c1ccccc1N1CCN(CC1)C1CCN(CC1)Cc1ccc(OCC)cc1
InChI:   InChI=1/C25H35N3O2/c1-3-30-23-10-8-21(9-11-23)20-26-14-12-22(13-15-26)27-16-18-28(19-17-27)24-6-4-5-7-25(24)29-2/h4-11,22H,3,12-20H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.574 g/mol  logS: -4.00516  SlogP: 4.1469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496363  Sterimol/B1: 2.2479  Sterimol/B2: 3.77919  Sterimol/B3: 3.90569
  Sterimol/B4: 7.90076  Sterimol/L: 21.8951 
 
 Surface and Volume Properties
  Accessible surface: 751.587  Positive charged surface: 588.672  Negative charged surface: 162.915  Volume: 426.125
  Hydrophobic surface: 696.615  Hydrophilic surface: 54.972
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00943432
CHEMDIV-ZINC04712103