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PUBCHEM-ZINC03729959

 MMsINC code: MMs03060495
Type: Ionized
Formula: C25H29N2O2+
SMILES:   O(Cc1ccccc1)c1cc(ccc1)C([NH+]1CCNCC1)c1cc(OC)ccc1
InChI:   InChI=1/C25H28N2O2/c1-28-23-11-5-9-21(17-23)25(27-15-13-26-14-16-27)22-10-6-12-24(18-22)29-19-20-7-3-2-4-8-20/h2-12,17-18,25-26H,13-16,19H2,1H3/p+1/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.519 g/mol  logS: -4.78428  SlogP: 3.2136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132494  Sterimol/B1: 2.15009  Sterimol/B2: 2.77464  Sterimol/B3: 6.35558
  Sterimol/B4: 12.0479  Sterimol/L: 16.9596 
 
 Surface and Volume Properties
  Accessible surface: 719.409  Positive charged surface: 515.379  Negative charged surface: 204.03  Volume: 409.375
  Hydrophobic surface: 661.961  Hydrophilic surface: 57.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs03060494
PUBCHEM-ZINC03729959