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IBS-ZINC02347011

 MMsINC code: MMs01839156
Type: Ionized
Formula: C24H26N3O4+
SMILES:   O\1c2c(ccc(O)c2C[NH+]2CCN(CC2)CCO)C(=O)/C/1=C/c1c2c([nH]c1)c
ccc2
InChI:   InChI=1/C24H25N3O4/c28-12-11-26-7-9-27(10-8-26)15-19-21(29)6-5-18-23(30)22(31-24(18)19)13-16-14-25-20-4-2-1-3-17(16)20/h1-6,13-14,25,28-29H,7-12,15H2/p+1/b22-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.489 g/mol  logS: -4.16769  SlogP: 1.4489  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0558982  Sterimol/B1: 3.36465  Sterimol/B2: 4.31563  Sterimol/B3: 4.93336
  Sterimol/B4: 7.89093  Sterimol/L: 19.3702 
 
 Surface and Volume Properties
  Accessible surface: 695.808  Positive charged surface: 469.479  Negative charged surface: 221.232  Volume: 403.625
  Hydrophobic surface: 520.63  Hydrophilic surface: 175.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01839155
IBS-ZINC02347011