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IBS-ZINC05562619

 MMsINC code: MMs01956253
Type: Ionized
Formula: C24H28N3O+
SMILES:   O=C(C(N1CC[NH+](CC1)C\C=C\c1ccccc1)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H27N3O/c1-19(24(28)22-18-25-23-12-6-5-11-21(22)23)27-16-14-26(15-17-27)13-7-10-20-8-3-2-4-9-20/h2-12,18-19,25H,13-17H2,1H3/p+1/b10-7+/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.508 g/mol  logS: -4.50085  SlogP: 2.653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427822  Sterimol/B1: 2.26357  Sterimol/B2: 2.45757  Sterimol/B3: 5.20828
  Sterimol/B4: 6.32739  Sterimol/L: 22.1384 
 
 Surface and Volume Properties
  Accessible surface: 695.415  Positive charged surface: 454.431  Negative charged surface: 235.421  Volume: 394.875
  Hydrophobic surface: 583.771  Hydrophilic surface: 111.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01956252
IBS-ZINC05562619