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PUBCHEM-ZINC02548516

 MMsINC code: MMs02899293
Type: Neutral
Formula: C18H29N5
SMILES:   n1c(nc2c(cccc2)c1NCCCCN(C)C)CCN(C)C
InChI:   InChI=1/C18H29N5/c1-22(2)13-8-7-12-19-18-15-9-5-6-10-16(15)20-17(21-18)11-14-23(3)4/h5-6,9-10H,7-8,11-14H2,1-4H3,(H,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.7692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.465 g/mol  logS: -2.30831  SlogP: 2.48757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398642  Sterimol/B1: 2.54591  Sterimol/B2: 3.93651  Sterimol/B3: 4.58442
  Sterimol/B4: 9.3643  Sterimol/L: 16.4588 
 
 Surface and Volume Properties
  Accessible surface: 656.7  Positive charged surface: 549.66  Negative charged surface: 100.824  Volume: 339.5
  Hydrophobic surface: 605.446  Hydrophilic surface: 51.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02899294
PUBCHEM-ZINC02548516