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IBS-ZINC02218375

 MMsINC code: MMs01806342
Type: Ionized
Formula: C24H25N2O3+
SMILES:   O\1c2c(ccc(O)c2C[NH+]2CC(CCC2)C)C(=O)/C/1=C/c1c2c([nH]c1)ccc
c2
InChI:   InChI=1/C24H24N2O3/c1-15-5-4-10-26(13-15)14-19-21(27)9-8-18-23(28)22(29-24(18)19)11-16-12-25-20-7-3-2-6-17(16)20/h2-3,6-9,11-12,15,25,27H,4-5,10,13-14H2,1H3/p+1/b22-11+/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.475 g/mol  logS: -5.27942  SlogP: 3.5709  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.044439  Sterimol/B1: 2.46886  Sterimol/B2: 3.71692  Sterimol/B3: 5.53571
  Sterimol/B4: 7.65923  Sterimol/L: 19.7008 
 
 Surface and Volume Properties
  Accessible surface: 671.911  Positive charged surface: 456.444  Negative charged surface: 210.155  Volume: 384.25
  Hydrophobic surface: 537.228  Hydrophilic surface: 134.683
 
 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:


MMs01806341
IBS-ZINC02218375