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ASINEX-ZINC04855841

 MMsINC code: MMs00384639
Type: Neutral
Formula: C23H30N6O
SMILES:   O(CC)c1ccc(cc1)C(N1CCN(CC1)c1ccccc1)c1nnnn1C(C)C
InChI:   InChI=1/C23H30N6O/c1-4-30-21-12-10-19(11-13-21)22(23-24-25-26-29(23)18(2)3)28-16-14-27(15-17-28)20-8-6-5-7-9-20/h5-13,18,22H,4,14-17H2,1-3H3/t22-/m0/s1

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Potential Energy
Epot(MMFF94)=164.284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.534 g/mol  logS: -3.60324  SlogP: 3.7553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884942  Sterimol/B1: 2.31237  Sterimol/B2: 3.81777  Sterimol/B3: 4.43749
  Sterimol/B4: 12.3333  Sterimol/L: 17.6148 
 
 Surface and Volume Properties
  Accessible surface: 697.08  Positive charged surface: 444.441  Negative charged surface: 219.452  Volume: 409.25
  Hydrophobic surface: 590.145  Hydrophilic surface: 106.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00384640
ASINEX-ZINC04855841