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NCID-ZINC05498593

 MMsINC code: MMs02468338
Type: Ionized
Formula: C24H31N2O2+
SMILES:   OC1(CC(CC1[NH2+]Cc1ccccc1)/C(=C\C)/CO)C(=C)c1ccccc1N
InChI:   InChI=1/C24H30N2O2/c1-3-19(16-27)20-13-23(26-15-18-9-5-4-6-10-18)24(28,14-20)17(2)21-11-7-8-12-22(21)25/h3-12,20,23,26-28H,2,13-16,25H2,1H3/p+1/b19-3-/t20-,23+,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.524 g/mol  logS: -3.83559  SlogP: 2.7603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16743  Sterimol/B1: 2.5504  Sterimol/B2: 4.65949  Sterimol/B3: 5.69918
  Sterimol/B4: 8.45687  Sterimol/L: 16.1621 
 
 Surface and Volume Properties
  Accessible surface: 681.789  Positive charged surface: 453.615  Negative charged surface: 228.173  Volume: 404.5
  Hydrophobic surface: 518.979  Hydrophilic surface: 162.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs02468337
NCID-ZINC05498593