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CHEMBRIDGE-ZINC04906188

 MMsINC code: MMs00810371
Type: Ionized
Formula: C25H36NO2+
SMILES:   O1C(C[NH+](CC1C)CCCCOc1ccc(cc1)C(C)(C)c1ccccc1)C
InChI:   InChI=1/C25H35NO2/c1-20-18-26(19-21(2)28-20)16-8-9-17-27-24-14-12-23(13-15-24)25(3,4)22-10-6-5-7-11-22/h5-7,10-15,20-21H,8-9,16-19H2,1-4H3/p+1/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.568 g/mol  logS: -5.80502  SlogP: 3.8636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502065  Sterimol/B1: 2.6245  Sterimol/B2: 3.89085  Sterimol/B3: 4.59798
  Sterimol/B4: 6.79395  Sterimol/L: 21.6442 
 
 Surface and Volume Properties
  Accessible surface: 739.141  Positive charged surface: 538.917  Negative charged surface: 200.224  Volume: 423.25
  Hydrophobic surface: 643.735  Hydrophilic surface: 95.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00810370
CHEMBRIDGE-ZINC04906188