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ASINEX-ZINC04811610

 MMsINC code: MMs00371981
Type: Neutral
Formula: C23H36N4O
SMILES:   OC(CN1C2CCCc3c2n(CC1)c1c3cc(cc1)C)CNCCCN(C)C
InChI:   InChI=1/C23H36N4O/c1-17-8-9-21-20(14-17)19-6-4-7-22-23(19)27(21)13-12-26(22)16-18(28)15-24-10-5-11-25(2)3/h8-9,14,18,22,24,28H,4-7,10-13,15-16H2,1-3H3/t18-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.568 g/mol  logS: -2.46739  SlogP: 2.90679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196199  Sterimol/B1: 2.67085  Sterimol/B2: 3.52986  Sterimol/B3: 4.0294
  Sterimol/B4: 7.02577  Sterimol/L: 23.2285 
 
 Surface and Volume Properties
  Accessible surface: 723.578  Positive charged surface: 589.605  Negative charged surface: 128.345  Volume: 408.625
  Hydrophobic surface: 664.967  Hydrophilic surface: 58.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00371982
ASINEX-ZINC04811610