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IBS-ZINC02265357

 MMsINC code: MMs01818757
Type: Neutral
Formula: C23H27N5O
SMILES:   O=C(N1CCc2[nH]c3c(cc(cc3)C)c2C1)CN1CCN(CC1)c1ncccc1
InChI:   InChI=1/C23H27N5O/c1-17-5-6-20-18(14-17)19-15-28(9-7-21(19)25-20)23(29)16-26-10-12-27(13-11-26)22-4-2-3-8-24-22/h2-6,8,14,25H,7,9-13,15-16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.503 g/mol  logS: -3.34723  SlogP: 2.84459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393964  Sterimol/B1: 2.06665  Sterimol/B2: 3.77021  Sterimol/B3: 3.98573
  Sterimol/B4: 8.44023  Sterimol/L: 20.8577 
 
 Surface and Volume Properties
  Accessible surface: 682.181  Positive charged surface: 502.574  Negative charged surface: 173.979  Volume: 386
  Hydrophobic surface: 600.219  Hydrophilic surface: 81.962
 
 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


MMs01818758
IBS-ZINC02265357