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ANALYTICONDISCOVERY-ZINC05399754

 MMsINC code: MMs00036372
Type: Ionized
Formula: C21H22N5O+
SMILES:   O=C1N2C(C3CC(C2)C[NH+](C3)Cc2ncccc2)=C(C=C1)c1cncnc1
InChI:   InChI=1/C21H21N5O/c27-20-5-4-19(17-8-22-14-23-9-17)21-16-7-15(11-26(20)21)10-25(12-16)13-18-3-1-2-6-24-18/h1-6,8-9,14-16H,7,10-13H2/p+1/t15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.441 g/mol  logS: -2.43194  SlogP: 0.9823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.478336  Sterimol/B1: 2.64761  Sterimol/B2: 4.29103  Sterimol/B3: 5.58954
  Sterimol/B4: 8.99645  Sterimol/L: 12.1397 
 
 Surface and Volume Properties
  Accessible surface: 558.844  Positive charged surface: 409.645  Negative charged surface: 149.2  Volume: 351.25
  Hydrophobic surface: 431.377  Hydrophilic surface: 127.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00036371
ANALYTICONDISCOVERY-ZINC05399754