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IBS-ZINC02299477

 MMsINC code: MMs01827143
Type: Ionized
Formula: C23H30N3O2+
SMILES:   O(C)c1cc2c([nH]cc2C(O)C[NH+]2CCN(CC2)c2cccc(C)c2C)cc1
InChI:   InChI=1/C23H29N3O2/c1-16-5-4-6-22(17(16)2)26-11-9-25(10-12-26)15-23(27)20-14-24-21-8-7-18(28-3)13-19(20)21/h4-8,13-14,23-24,27H,9-12,15H2,1-3H3/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.512 g/mol  logS: -3.87466  SlogP: 2.32734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325024  Sterimol/B1: 3.09872  Sterimol/B2: 3.58315  Sterimol/B3: 3.76794
  Sterimol/B4: 7.84891  Sterimol/L: 19.0524 
 
 Surface and Volume Properties
  Accessible surface: 686.19  Positive charged surface: 496.562  Negative charged surface: 184.848  Volume: 395.125
  Hydrophobic surface: 572.119  Hydrophilic surface: 114.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs01827142
IBS-ZINC02299477