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PUBCHEM-ZINC06411210

 MMsINC code: MMs03714442
Type: Ionized
Formula: C20H30NO2+
SMILES:   O(CC)c1cc2C3C(C4CCC([NH3+])C4(CC3)C)CCc2cc1O
InChI:   InChI=1/C20H29NO2/c1-3-23-18-11-15-12(10-17(18)22)4-5-14-13(15)8-9-20(2)16(14)6-7-19(20)21/h10-11,13-14,16,19,22H,3-9,21H2,1-2H3/p+1/t13-,14-,16-,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.4158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.465 g/mol  logS: -4.46549  SlogP: 3.25747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737912  Sterimol/B1: 2.5494  Sterimol/B2: 3.43398  Sterimol/B3: 4.04261
  Sterimol/B4: 7.28885  Sterimol/L: 15.6615 
 
 Surface and Volume Properties
  Accessible surface: 568.16  Positive charged surface: 446.476  Negative charged surface: 121.684  Volume: 333.625
  Hydrophobic surface: 431.58  Hydrophilic surface: 136.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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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MMs03714441
PUBCHEM-ZINC06411210