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PUBCHEM-ZINC04189165

MMsINC code: MMs03097656

Type: Neutral
Formula: C29H29N5O5
SMILES:   O(CC)c1ccccc1N1CCN(CC1)C(=O)c1n(nc(c1)-c1cc(OC)ccc1)-c1ccc([
N+](=O)[O-])cc1
InChI:   InChI=1/C29H29N5O5/c1-3-39-28-10-5-4-9-26(28)31-15-17-32(18-16-31)29(35)27-20-25(21-7-6-8-24(19-21)38-2)30-33(27)22-11-13-23(14-12-22)34(36)37/h4-14,19-20H,3,15-18H2,1-2H3

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Potential Energy
Epot(MMFF94)=236.391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 527.581 g/mol  logS: -7.21582  SlogP: 4.8172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802765  Sterimol/B1: 2.31237  Sterimol/B2: 3.94552  Sterimol/B3: 7.33378
  Sterimol/B4: 12.4346  Sterimol/L: 19.1544 
 
 Surface and Volume Properties
  Accessible surface: 861.182  Positive charged surface: 531.81  Negative charged surface: 329.373  Volume: 490.875
  Hydrophobic surface: 694.081  Hydrophilic surface: 167.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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.