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NCID-ZINC05662834

 MMsINC code: MMs02483814
Type: Neutral
Formula: C29H23N3O4
SMILES:   O=C1N(CCN(CCN2C(=O)c3c4c(cccc4ccc3)C2=O)C)C(=O)c2c3c1cccc3cc
c2
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

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.52 g/mol  logS: -7.93257  SlogP: 3.817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680146  Sterimol/B1: 1.99447  Sterimol/B2: 2.36345  Sterimol/B3: 5.82641
  Sterimol/B4: 8.00151  Sterimol/L: 20.3943 
 
 Surface and Volume Properties
  Accessible surface: 733.979  Positive charged surface: 430.674  Negative charged surface: 283.579  Volume: 442.75
  Hydrophobic surface: 615.048  Hydrophilic surface: 118.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02483815
NCID-ZINC05662834