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ASINEX-ZINC01357870

 MMsINC code: MMs00244974
Type: Neutral
Formula: C23H24N4O
SMILES:   O=C(NC(c1ccccc1)c1ccccc1)C1CCCN(C1)c1ncccn1
InChI:   InChI=1/C23H24N4O/c28-22(20-13-7-16-27(17-20)23-24-14-8-15-25-23)26-21(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,8-12,14-15,20-21H,7,13,16-17H2,(H,26,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.472 g/mol  logS: -4.83412  SlogP: 3.6943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0945403  Sterimol/B1: 2.52457  Sterimol/B2: 3.88031  Sterimol/B3: 4.42275
  Sterimol/B4: 9.6157  Sterimol/L: 16.339 
 
 Surface and Volume Properties
  Accessible surface: 661.948  Positive charged surface: 443.852  Negative charged surface: 218.097  Volume: 375.125
  Hydrophobic surface: 612.157  Hydrophilic surface: 49.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.