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CHEMDIV-ZINC06808369

 MMsINC code: MMs01035882
Type: Neutral
Formula: C23H31N5O3
SMILES:   O=C1N2C(=Nc3c1cc(NC(=O)C(=O)NCCCN1CCCCC1)cc3)CCCCC2
InChI:   InChI=1/C23H31N5O3/c29-21(24-11-7-14-27-12-4-2-5-13-27)22(30)25-17-9-10-19-18(16-17)23(31)28-15-6-1-3-8-20(28)26-19/h9-10,16H,1-8,11-15H2,(H,24,29)(H,25,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.1101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.533 g/mol  logS: -3.95  SlogP: 2.6771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232719  Sterimol/B1: 2.097  Sterimol/B2: 3.38368  Sterimol/B3: 5.05628
  Sterimol/B4: 5.36715  Sterimol/L: 23.8683 
 
 Surface and Volume Properties
  Accessible surface: 742.43  Positive charged surface: 556.157  Negative charged surface: 186.273  Volume: 412.5
  Hydrophobic surface: 597.709  Hydrophilic surface: 144.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules


MMs01035883
CHEMDIV-ZINC06808369