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PUBCHEM-ZINC04186627

 MMsINC code: MMs03097240
Type: Neutral
Formula: C29H29N5O4
SMILES:   O(C)c1ccc(cc1)-c1nn(-c2cc(ccc2C)C)c(c1)C(=O)N1CCN(CC1)c1ccc(
[N+](=O)[O-])cc1
InChI:   InChI=1/C29H29N5O4/c1-20-4-5-21(2)27(18-20)33-28(19-26(30-33)22-6-12-25(38-3)13-7-22)29(35)32-16-14-31(15-17-32)23-8-10-24(11-9-23)34(36)37/h4-13,18-19H,14-17H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=231.906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 511.582 g/mol  logS: -7.47262  SlogP: 5.03534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689245  Sterimol/B1: 2.20506  Sterimol/B2: 2.89755  Sterimol/B3: 6.24074
  Sterimol/B4: 13.3589  Sterimol/L: 19.3478 
 
 Surface and Volume Properties
  Accessible surface: 817.529  Positive charged surface: 486.147  Negative charged surface: 331.382  Volume: 484.375
  Hydrophobic surface: 680.466  Hydrophilic surface: 137.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.