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CHEMDIV-ZINC06913206

 MMsINC code: MMs01060045
Type: Neutral
Formula: C26H34N4O
SMILES:   O=C(NCCCN1CCN(CC1)C)c1cc2c(n(Cc3ccccc3)c(C)c2C)cc1
InChI:   InChI=1/C26H34N4O/c1-20-21(2)30(19-22-8-5-4-6-9-22)25-11-10-23(18-24(20)25)26(31)27-12-7-13-29-16-14-28(3)15-17-29/h4-6,8-11,18H,7,12-17,19H2,1-3H3,(H,27,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.5029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.585 g/mol  logS: -4.10307  SlogP: 3.94014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247328  Sterimol/B1: 2.26643  Sterimol/B2: 2.86588  Sterimol/B3: 4.52575
  Sterimol/B4: 9.71402  Sterimol/L: 21.5906 
 
 Surface and Volume Properties
  Accessible surface: 766.689  Positive charged surface: 557.087  Negative charged surface: 203.797  Volume: 441.5
  Hydrophobic surface: 703.2  Hydrophilic surface: 63.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01060046
CHEMDIV-ZINC06913206