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ENAMINE-ZINC03333032

 MMsINC code: MMs01377960
Type: Neutral
Formula: C21H26N4O
SMILES:   O=C(N1c2c(CC1C)cccc2)C(N1CCN(CC1)c1ncccc1)C
InChI:   InChI=1/C21H26N4O/c1-16-15-18-7-3-4-8-19(18)25(16)21(26)17(2)23-11-13-24(14-12-23)20-9-5-6-10-22-20/h3-10,16-17H,11-15H2,1-2H3/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=202.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.466 g/mol  logS: -3.14087  SlogP: 2.56987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548584  Sterimol/B1: 2.36191  Sterimol/B2: 2.58083  Sterimol/B3: 4.70776
  Sterimol/B4: 8.08958  Sterimol/L: 18.4839 
 
 Surface and Volume Properties
  Accessible surface: 608.025  Positive charged surface: 433.684  Negative charged surface: 174.342  Volume: 349.5
  Hydrophobic surface: 531.306  Hydrophilic surface: 76.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01377961
ENAMINE-ZINC03333032