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ENAMINE-ZINC02625096

 MMsINC code: MMs01258154
Type: Ionized
Formula: C25H27N4+
SMILES:   [NH+]1(CCN(CC1)Cc1[nH]c2c(n1)cccc2)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H26N4/c1-3-9-20(10-4-1)25(21-11-5-2-6-12-21)29-17-15-28(16-18-29)19-24-26-22-13-7-8-14-23(22)27-24/h1-14,25H,15-19H2,(H,26,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.519 g/mol  logS: -5.06599  SlogP: 3.4149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934765  Sterimol/B1: 2.17581  Sterimol/B2: 3.96048  Sterimol/B3: 4.1805
  Sterimol/B4: 9.35047  Sterimol/L: 18.547 
 
 Surface and Volume Properties
  Accessible surface: 694.218  Positive charged surface: 453.607  Negative charged surface: 240.611  Volume: 400.625
  Hydrophobic surface: 635.613  Hydrophilic surface: 58.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01258152
ENAMINE-ZINC02625096