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PUBCHEM-ZINC02548519

 MMsINC code: MMs02899297
Type: Neutral
Formula: C20H31N5
SMILES:   n1c(nc2c(cccc2)c1NCCCCN1CCCC1)CCN(C)C
InChI:   InChI=1/C20H31N5/c1-24(2)16-11-19-22-18-10-4-3-9-17(18)20(23-19)21-12-5-6-13-25-14-7-8-15-25/h3-4,9-10H,5-8,11-16H2,1-2H3,(H,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.503 g/mol  logS: -2.86069  SlogP: 3.02177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375629  Sterimol/B1: 2.69201  Sterimol/B2: 3.28746  Sterimol/B3: 4.13158
  Sterimol/B4: 10.826  Sterimol/L: 18.2712 
 
 Surface and Volume Properties
  Accessible surface: 695.071  Positive charged surface: 568.597  Negative charged surface: 121.47  Volume: 368.125
  Hydrophobic surface: 643.91  Hydrophilic surface: 51.161
 
 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


MMs02899298
PUBCHEM-ZINC02548519