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NCID-ZINC05662834

 MMsINC code: MMs02483815
Type: Ionized
Formula: C29H24N3O4+
SMILES:   O=C1N(CC[NH+](CCN2C(=O)c3c4c(cccc4ccc3)C2=O)C)C(=O)c2c3c1ccc
c3ccc2
InChI:   InChI=1/C29H23N3O4/c1-30(14-16-31-26(33)20-10-2-6-18-7-3-11-21(24(18)20)27(31)34)15-17-32-28(35)22-12-4-8-19-9-5-13-23(25(19)22)29(32)36/h2-13H,14-17H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.0806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.528 g/mol  logS: -7.90818  SlogP: 2.3999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765996  Sterimol/B1: 1.969  Sterimol/B2: 2.38197  Sterimol/B3: 6.07504
  Sterimol/B4: 8.5821  Sterimol/L: 20.3197 
 
 Surface and Volume Properties
  Accessible surface: 753.503  Positive charged surface: 437.593  Negative charged surface: 293.632  Volume: 449.25
  Hydrophobic surface: 596.189  Hydrophilic surface: 157.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs02483814
NCID-ZINC05662834