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CHEMDIV-ZINC02972426

 MMsINC code: MMs00900101
Type: Neutral
Formula: C21H26N4O
SMILES:   O=C(NCC(N1CCN(CC1)c1ccccc1)c1cccnc1)C1CC1
InChI:   InChI=1/C21H26N4O/c26-21(17-8-9-17)23-16-20(18-5-4-10-22-15-18)25-13-11-24(12-14-25)19-6-2-1-3-7-19/h1-7,10,15,17,20H,8-9,11-14,16H2,(H,23,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.466 g/mol  logS: -2.35021  SlogP: 2.5666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439713  Sterimol/B1: 2.79347  Sterimol/B2: 3.90092  Sterimol/B3: 4.0364
  Sterimol/B4: 7.31662  Sterimol/L: 18.6378 
 
 Surface and Volume Properties
  Accessible surface: 636.553  Positive charged surface: 441.899  Negative charged surface: 194.654  Volume: 357
  Hydrophobic surface: 531.339  Hydrophilic surface: 105.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00900102
CHEMDIV-ZINC02972426