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NIH-ZINC04014601

 MMsINC code: MMs02527147
Type: Ionized
Formula: C25H31N4O6+
SMILES:   O1CC[NH+](CC1)CCCN1C(\C(=C(/O)\c2c(C)c([nH]c2C)C(OC)=O)\C(=O
)C1=O)c1ncccc1
InChI:   InChI=1/C25H30N4O6/c1-15-18(16(2)27-20(15)25(33)34-3)22(30)19-21(17-7-4-5-8-26-17)29(24(32)23(19)31)10-6-9-28-11-13-35-14-12-28/h4-5,7-8,21,27,30H,6,9-14H2,1-3H3/p+1/b22-19-/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.545 g/mol  logS: -2.57586  SlogP: 0.63554  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.184919  Sterimol/B1: 4.42976  Sterimol/B2: 4.67089  Sterimol/B3: 6.11813
  Sterimol/B4: 7.70387  Sterimol/L: 17.656 
 
 Surface and Volume Properties
  Accessible surface: 754.315  Positive charged surface: 557.492  Negative charged surface: 196.823  Volume: 459.875
  Hydrophobic surface: 551.155  Hydrophilic surface: 203.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 0
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Parent related molecule:


MMs02527142
NIH-ZINC04014601