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PUBCHEM-ZINC04185479

 MMsINC code: MMs03097084
Type: Neutral
Formula: C30H31N5O3
SMILES:   O=C(N1CCN(CC1)c1ccc([N+](=O)[O-])cc1)c1n(nc(c1)-c1cc(C)c(cc1
)C)-c1ccc(cc1C)C
InChI:   InChI=1/C30H31N5O3/c1-20-5-12-28(23(4)17-20)34-29(19-27(31-34)24-7-6-21(2)22(3)18-24)30(36)33-15-13-32(14-16-33)25-8-10-26(11-9-25)35(37)38/h5-12,17-19H,13-16H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=238.199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 509.61 g/mol  logS: -8.37008  SlogP: 5.64358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.098468  Sterimol/B1: 2.04895  Sterimol/B2: 3.9786  Sterimol/B3: 5.32397
  Sterimol/B4: 14.3804  Sterimol/L: 20.2529 
 
 Surface and Volume Properties
  Accessible surface: 831.128  Positive charged surface: 479.751  Negative charged surface: 351.377  Volume: 491.375
  Hydrophobic surface: 708.085  Hydrophilic surface: 123.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.