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PUBCHEM-ZINC06694657

 MMsINC code: MMs03842775
Type: Neutral
Formula: C23H32N4O2
SMILES:   O1CCN(CC1C(=O)N(CC1CCCCC1)Cc1[nH]cnc1)Cc1ccccc1
InChI:   InChI=1/C23H32N4O2/c28-23(22-17-26(11-12-29-22)14-19-7-3-1-4-8-19)27(16-21-13-24-18-25-21)15-20-9-5-2-6-10-20/h1,3-4,7-8,13,18,20,22H,2,5-6,9-12,14-17H2,(H,24,25)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.77 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.535 g/mol  logS: -4.3138  SlogP: 3.7524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645458  Sterimol/B1: 3.15214  Sterimol/B2: 4.62339  Sterimol/B3: 4.79863
  Sterimol/B4: 7.13038  Sterimol/L: 18.7549 
 
 Surface and Volume Properties
  Accessible surface: 671.251  Positive charged surface: 505.272  Negative charged surface: 165.98  Volume: 401.875
  Hydrophobic surface: 603.228  Hydrophilic surface: 68.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03842776
PUBCHEM-ZINC06694657