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MAYBRIDGE-ZINC04343764

 MMsINC code: MMs02169515
Type: Neutral
Formula: C25H34N4O
SMILES:   O=C(N1CCN(CC1)Cc1ccccc1)C(N1CCN(CC1)Cc1ccccc1)C
InChI:   InChI=1/C25H34N4O/c1-22(28-16-12-26(13-17-28)20-23-8-4-2-5-9-23)25(30)29-18-14-27(15-19-29)21-24-10-6-3-7-11-24/h2-11,22H,12-21H2,1H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.24 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.574 g/mol  logS: -3.51148  SlogP: 3.0699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0992544  Sterimol/B1: 2.22111  Sterimol/B2: 3.79817  Sterimol/B3: 5.50803
  Sterimol/B4: 9.52121  Sterimol/L: 19.162 
 
 Surface and Volume Properties
  Accessible surface: 726.667  Positive charged surface: 522.764  Negative charged surface: 203.903  Volume: 426
  Hydrophobic surface: 674.599  Hydrophilic surface: 52.068
 
 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


MMs02169516
MAYBRIDGE-ZINC04343764