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PUBCHEM-ZINC00158697

 MMsINC code: MMs02635984
Type: Neutral
Formula: C15H18N6
SMILES:   n1cnc2n(cnc2c1N)CCNC(C)c1ccccc1
InChI:   InChI=1/C15H18N6/c1-11(12-5-3-2-4-6-12)17-7-8-21-10-20-13-14(16)18-9-19-15(13)21/h2-6,9-11,17H,7-8H2,1H3,(H2,16,18,19)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.351 g/mol  logS: -3.26014  SlogP: 2.1212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657083  Sterimol/B1: 2.59858  Sterimol/B2: 3.01422  Sterimol/B3: 4.57491
  Sterimol/B4: 6.48368  Sterimol/L: 17.5641 
 
 Surface and Volume Properties
  Accessible surface: 549.072  Positive charged surface: 392.502  Negative charged surface: 156.57  Volume: 280.125
  Hydrophobic surface: 361.926  Hydrophilic surface: 187.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02635985
PUBCHEM-ZINC00158697