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ASINEX-ZINC02348077

 MMsINC code: MMs00269773
Type: Ionized
Formula: C21H28N5O+
SMILES:   O=C1N=C(NC2(CCCCC2)C1C#N)N1CC[NH+](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)/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.9149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.489 g/mol  logS: -3.52449  SlogP: 0.981984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106314  Sterimol/B1: 2.76697  Sterimol/B2: 3.8116  Sterimol/B3: 5.60922
  Sterimol/B4: 7.29129  Sterimol/L: 16.4874 
 
 Surface and Volume Properties
  Accessible surface: 634.536  Positive charged surface: 437.753  Negative charged surface: 196.783  Volume: 370.125
  Hydrophobic surface: 491.159  Hydrophilic surface: 143.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00269772
ASINEX-ZINC02348077