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PUBCHEM-ZINC01651455

 MMsINC code: MMs02817801
Type: Ionized
Formula: C25H31N2O2+
SMILES:   O(C)c1c2CCc3c(n(c4c3cc(OC)cc4)CC[NH+]3CCCCC3)-c2ccc1
InChI:   InChI=1/C25H30N2O2/c1-28-18-9-12-23-22(17-18)21-11-10-19-20(7-6-8-24(19)29-2)25(21)27(23)16-15-26-13-4-3-5-14-26/h6-9,12,17H,3-5,10-11,13-16H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.535 g/mol  logS: -4.91128  SlogP: 3.75924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525171  Sterimol/B1: 2.50166  Sterimol/B2: 3.1856  Sterimol/B3: 3.5721
  Sterimol/B4: 12.8428  Sterimol/L: 16.8824 
 
 Surface and Volume Properties
  Accessible surface: 690.01  Positive charged surface: 546.243  Negative charged surface: 138.073  Volume: 407.875
  Hydrophobic surface: 654.653  Hydrophilic surface: 35.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02817800
PUBCHEM-ZINC01651455