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IBS-ZINC04859920

 MMsINC code: MMs01902087
Type: Neutral
Formula: C20H27N3O
SMILES:   O=C(N1CCc2[nH]c3c(cc(cc3)C)c2C1)CN1CCC(CC1)C
InChI:   InChI=1/C20H27N3O/c1-14-5-8-22(9-6-14)13-20(24)23-10-7-19-17(12-23)16-11-15(2)3-4-18(16)21-19/h3-4,11,14,21H,5-10,12-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.456 g/mol  logS: -3.69289  SlogP: 3.35929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501893  Sterimol/B1: 2.30248  Sterimol/B2: 3.27361  Sterimol/B3: 3.95298
  Sterimol/B4: 7.8788  Sterimol/L: 18.3843 
 
 Surface and Volume Properties
  Accessible surface: 609.976  Positive charged surface: 455.249  Negative charged surface: 149.098  Volume: 337.75
  Hydrophobic surface: 529.277  Hydrophilic surface: 80.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01902088
IBS-ZINC04859920