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CHEMDIV-ZINC06737878

 MMsINC code: MMs01006144
Type: Neutral
Formula: C23H24N4O3
SMILES:   O1CCN(CC1)c1c2c3c(noc3-c3c(cccc3)C2=O)c(N2CCN(CC2)C)c1
InChI:   InChI=1/C23H24N4O3/c1-25-6-8-26(9-7-25)18-14-17(27-10-12-29-13-11-27)19-20-21(18)24-30-23(20)16-5-3-2-4-15(16)22(19)28/h2-5,14H,6-13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=285.001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.47 g/mol  logS: -4.89343  SlogP: 2.6276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793557  Sterimol/B1: 3.58483  Sterimol/B2: 3.59642  Sterimol/B3: 4.7508
  Sterimol/B4: 7.78588  Sterimol/L: 17.452 
 
 Surface and Volume Properties
  Accessible surface: 641.693  Positive charged surface: 493.479  Negative charged surface: 142.925  Volume: 378.5
  Hydrophobic surface: 549.387  Hydrophilic surface: 92.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules


MMs01006145
CHEMDIV-ZINC06737878