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ASINEX-ZINC04862359

 MMsINC code: MMs00389195
Type: Neutral
Formula: C23H30N6O
SMILES:   O(C)c1ccc(cc1)C(N1CCN(CC1)Cc1ccccc1)c1nnnn1C(C)C
InChI:   InChI=1/C23H30N6O/c1-18(2)29-23(24-25-26-29)22(20-9-11-21(30-3)12-10-20)28-15-13-27(14-16-28)17-19-7-5-4-6-8-19/h4-12,18,22H,13-17H2,1-3H3/t22-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.534 g/mol  logS: -3.22007  SlogP: 3.6272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117183  Sterimol/B1: 2.81055  Sterimol/B2: 3.80344  Sterimol/B3: 5.59404
  Sterimol/B4: 10.5128  Sterimol/L: 16.2193 
 
 Surface and Volume Properties
  Accessible surface: 693.853  Positive charged surface: 460.592  Negative charged surface: 200.155  Volume: 410
  Hydrophobic surface: 609.234  Hydrophilic surface: 84.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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


MMs00389196
ASINEX-ZINC04862359