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ENAMINE-ZINC06885853

 MMsINC code: MMs01711098
Type: Ionized
Formula: C23H30NO2+
SMILES:   O(CC(O)C[NH2+]C1CCCc2c1cccc2)C1CCCc2c1cccc2
InChI:   InChI=1/C23H29NO2/c25-19(15-24-22-13-5-9-17-7-1-3-11-20(17)22)16-26-23-14-6-10-18-8-2-4-12-21(18)23/h1-4,7-8,11-12,19,22-25H,5-6,9-10,13-16H2/p+1/t19-,22+,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.498 g/mol  logS: -4.61071  SlogP: 3.27344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630892  Sterimol/B1: 2.1481  Sterimol/B2: 3.55138  Sterimol/B3: 5.88974
  Sterimol/B4: 6.21332  Sterimol/L: 18.6402 
 
 Surface and Volume Properties
  Accessible surface: 664.236  Positive charged surface: 464.918  Negative charged surface: 199.318  Volume: 372.875
  Hydrophobic surface: 621.591  Hydrophilic surface: 42.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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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Parent related molecule:


MMs01711097
ENAMINE-ZINC06885853