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CHEMDIV-ZINC06796413

 MMsINC code: MMs01025372
Type: Neutral
Formula: C23H30N4O3
SMILES:   O1c2cccnc2N(CC(=O)NCCN(CCCC)CC)C(=O)C1c1ccccc1
InChI:   InChI=1/C23H30N4O3/c1-3-5-15-26(4-2)16-14-24-20(28)17-27-22-19(12-9-13-25-22)30-21(23(27)29)18-10-7-6-8-11-18/h6-13,21H,3-5,14-17H2,1-2H3,(H,24,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.07 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.518 g/mol  logS: -3.94309  SlogP: 2.882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674695  Sterimol/B1: 2.64336  Sterimol/B2: 3.21064  Sterimol/B3: 5.38877
  Sterimol/B4: 8.02114  Sterimol/L: 20.4907 
 
 Surface and Volume Properties
  Accessible surface: 747.023  Positive charged surface: 520.775  Negative charged surface: 226.248  Volume: 411.125
  Hydrophobic surface: 604.665  Hydrophilic surface: 142.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01025373
CHEMDIV-ZINC06796413