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PUBCHEM-ZINC02572512

 MMsINC code: MMs02903147
Type: Neutral
Formula: C27H24N3O2+
SMILES:   O=C(Nc1cc2c(c3c([n+](CC)c2-c2ccccc2)cc(NC(=O)C=C)cc3)cc1)C=C
InChI:   InChI=1/C27H23N3O2/c1-4-25(31)28-19-12-14-21-22-15-13-20(29-26(32)5-2)17-24(22)30(6-3)27(23(21)16-19)18-10-8-7-9-11-18/h4-5,7-17H,1-2,6H2,3H3,(H,28,31)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.508 g/mol  logS: -7.83995  SlogP: 5.4828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383619  Sterimol/B1: 2.12102  Sterimol/B2: 4.00717  Sterimol/B3: 5.04679
  Sterimol/B4: 9.11369  Sterimol/L: 20.6311 
 
 Surface and Volume Properties
  Accessible surface: 713.433  Positive charged surface: 392.994  Negative charged surface: 305.527  Volume: 419.125
  Hydrophobic surface: 509.708  Hydrophilic surface: 203.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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: 1
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Ions/Tautomers related molecules: no related molecules available.