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IBS-ZINC00509320

 MMsINC code: MMs01743256
Type: Neutral
Formula: C20H27N3O
SMILES:   O=C(N1CCc2[nH]c3c(cc(cc3)C)c2C1)CN1CC(CCC1)C
InChI:   InChI=1/C20H27N3O/c1-14-5-6-18-16(10-14)17-12-23(9-7-19(17)21-18)20(24)13-22-8-3-4-15(2)11-22/h5-6,10,15,21H,3-4,7-9,11-13H2,1-2H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.456 g/mol  logS: -3.37944  SlogP: 3.35929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442846  Sterimol/B1: 2.12021  Sterimol/B2: 3.04245  Sterimol/B3: 4.24223
  Sterimol/B4: 7.49121  Sterimol/L: 18.2904 
 
 Surface and Volume Properties
  Accessible surface: 609.127  Positive charged surface: 451.947  Negative charged surface: 151.552  Volume: 336.5
  Hydrophobic surface: 527.078  Hydrophilic surface: 82.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01743257
IBS-ZINC00509320