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ASINEX-ZINC02348077

 MMsINC code: MMs00269772
Type: Neutral
Formula: C21H27N5O
SMILES:   O=C1N=C(NC2(CCCCC2)C1C#N)N1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C21H27N5O/c22-15-18-19(27)23-20(24-21(18)9-5-2-6-10-21)26-13-11-25(12-14-26)16-17-7-3-1-4-8-17/h1,3-4,7-8,18H,2,5-6,9-14,16H2,(H,23,24,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.481 g/mol  logS: -3.54888  SlogP: 2.39908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100938  Sterimol/B1: 2.97368  Sterimol/B2: 4.16623  Sterimol/B3: 5.19639
  Sterimol/B4: 7.46638  Sterimol/L: 15.1926 
 
 Surface and Volume Properties
  Accessible surface: 624.389  Positive charged surface: 416.84  Negative charged surface: 207.549  Volume: 363.125
  Hydrophobic surface: 489.252  Hydrophilic surface: 135.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00269773
ASINEX-ZINC02348077