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IBS-ZINC01451552

 MMsINC code: MMs01768862
Type: Ionized
Formula: C23H24N3O4+
SMILES:   o1c2c(cc1/C(/O)=C/1\C(N(CCC[NH+](C)C)C(=O)C\1=O)c1ncccc1)ccc
c2
InChI:   InChI=1/C23H23N3O4/c1-25(2)12-7-13-26-20(16-9-5-6-11-24-16)19(22(28)23(26)29)21(27)18-14-15-8-3-4-10-17(15)30-18/h3-6,8-11,14,20,27H,7,12-13H2,1-2H3/p+1/b21-19+/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.462 g/mol  logS: -4.4309  SlogP: 1.8796  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.087754  Sterimol/B1: 2.25675  Sterimol/B2: 4.21277  Sterimol/B3: 4.50871
  Sterimol/B4: 10.8273  Sterimol/L: 18.7619 
 
 Surface and Volume Properties
  Accessible surface: 709.163  Positive charged surface: 486.371  Negative charged surface: 216.678  Volume: 395.125
  Hydrophobic surface: 536.713  Hydrophilic surface: 172.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs01768855
IBS-ZINC01451552