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PEAKDALE-ZINC04229052

 MMsINC code: MMs02615812
Type: Ionized
Formula: C27H27N4O+
SMILES:   O=C(NC1CC[NH+](CC1)Cc1ccccc1)c1nc2c(cc1)cncc2-c1ccccc1
InChI:   InChI=1/C27H26N4O/c32-27(29-23-13-15-31(16-14-23)19-20-7-3-1-4-8-20)25-12-11-22-17-28-18-24(26(22)30-25)21-9-5-2-6-10-21/h1-12,17-18,23H,13-16,19H2,(H,29,32)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.54 g/mol  logS: -5.63449  SlogP: 3.5405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887175  Sterimol/B1: 2.36408  Sterimol/B2: 5.46997  Sterimol/B3: 6.50668
  Sterimol/B4: 6.54249  Sterimol/L: 18.4064 
 
 Surface and Volume Properties
  Accessible surface: 727.177  Positive charged surface: 488.755  Negative charged surface: 230.569  Volume: 433.375
  Hydrophobic surface: 638.36  Hydrophilic surface: 88.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02615811
PEAKDALE-ZINC04229052