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CHEMBRIDGE-ZINC04682429

 MMsINC code: MMs00776537
Type: Ionized
Formula: C25H29N2O4+
SMILES:   O=C1N(C(=O)CC1[NH+]1CCC(CC1)Cc1ccccc1)c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C25H28N2O4/c1-2-31-25(30)20-8-10-21(11-9-20)27-23(28)17-22(24(27)29)26-14-12-19(13-15-26)16-18-6-4-3-5-7-18/h3-11,19,22H,2,12-17H2,1H3/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.517 g/mol  logS: -5.25302  SlogP: 2.03277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751053  Sterimol/B1: 3.35576  Sterimol/B2: 4.95235  Sterimol/B3: 5.03771
  Sterimol/B4: 7.91776  Sterimol/L: 19.1593 
 
 Surface and Volume Properties
  Accessible surface: 730.511  Positive charged surface: 474.194  Negative charged surface: 256.317  Volume: 419.625
  Hydrophobic surface: 593.687  Hydrophilic surface: 136.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00776536
CHEMBRIDGE-ZINC04682429