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NCID-ZINC05922762

MMsINC code: MMs02511323

Type: Neutral
Formula: C30H36N5O5+
SMILES:   O(CC[N+](Cc1ccc([N+](=O)[O-])cc1)(CCNC(=O)c1c2nc3c(cccc3C)c(
N)c2ccc1)CCOC)C
InChI:   InChI=1/C30H35N5O5/c1-21-6-4-7-24-27(31)25-8-5-9-26(29(25)33-28(21)24)30(36)32-14-15-35(16-18-39-2,17-19-40-3)20-22-10-12-23(13-11-22)34(37)38/h4-13H,14-20H2,1-3H3,(H2-,31,32,33,36)/p+1

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Potential Energy
Epot(MMFF94)=273.204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 546.648 g/mol  logS: -6.4585  SlogP: 4.49282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108768  Sterimol/B1: 2.50644  Sterimol/B2: 4.83151  Sterimol/B3: 6.99933
  Sterimol/B4: 9.33365  Sterimol/L: 22.0064 
 
 Surface and Volume Properties
  Accessible surface: 840.168  Positive charged surface: 554.884  Negative charged surface: 275.421  Volume: 521.75
  Hydrophobic surface: 650.206  Hydrophilic surface: 189.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.