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IBS-ZINC02109420

 MMsINC code: MMs01787182
Type: Ionized
Formula: C25H24N3O2+
SMILES:   O(C)c1ccc(cc1)C1[NH2+]C(Cc2c1[nH]c1c2cccc1)C(=O)Nc1ccccc1
InChI:   InChI=1/C25H23N3O2/c1-30-18-13-11-16(12-14-18)23-24-20(19-9-5-6-10-21(19)27-24)15-22(28-23)25(29)26-17-7-3-2-4-8-17/h2-14,22-23,27-28H,15H2,1H3,(H,26,29)/p+1/t22-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.486 g/mol  logS: -5.54239  SlogP: 3.48817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717186  Sterimol/B1: 2.17041  Sterimol/B2: 2.19982  Sterimol/B3: 5.61962
  Sterimol/B4: 11.4862  Sterimol/L: 18.6792 
 
 Surface and Volume Properties
  Accessible surface: 698.336  Positive charged surface: 442.567  Negative charged surface: 250.91  Volume: 396.375
  Hydrophobic surface: 617.842  Hydrophilic surface: 80.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01787181
IBS-ZINC02109420