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CHEMDIV-ZINC06899607

 MMsINC code: MMs01058227
Type: Neutral
Formula: C18H21N5
SMILES:   n1cnc2n3CCCCCc3nc2c1Nc1cc(ccc1)CC
InChI:   InChI=1/C18H21N5/c1-2-13-7-6-8-14(11-13)21-17-16-18(20-12-19-17)23-10-5-3-4-9-15(23)22-16/h6-8,11-12H,2-5,9-10H2,1H3,(H,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.2923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.401 g/mol  logS: -4.90767  SlogP: 4.12504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456227  Sterimol/B1: 2.10384  Sterimol/B2: 2.96819  Sterimol/B3: 4.70415
  Sterimol/B4: 6.28832  Sterimol/L: 17.1842 
 
 Surface and Volume Properties
  Accessible surface: 576.411  Positive charged surface: 430.473  Negative charged surface: 145.938  Volume: 306.375
  Hydrophobic surface: 457.957  Hydrophilic surface: 118.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.