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IBS-ZINC00509320

 MMsINC code: MMs01743257
Type: Ionized
Formula: C20H28N3O+
SMILES:   O=C(N1CCc2[nH]c3c(cc(cc3)C)c2C1)C[NH+]1CC(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/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.464 g/mol  logS: -3.35505  SlogP: 1.94219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572788  Sterimol/B1: 2.1479  Sterimol/B2: 3.80762  Sterimol/B3: 4.24387
  Sterimol/B4: 7.80477  Sterimol/L: 18.0816 
 
 Surface and Volume Properties
  Accessible surface: 622.349  Positive charged surface: 469.159  Negative charged surface: 147.628  Volume: 343.5
  Hydrophobic surface: 527.188  Hydrophilic surface: 95.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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MMs01743256
IBS-ZINC00509320