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PUBCHEM-ZINC03697512

 MMsINC code: MMs03047117
Type: Neutral
Formula: C20H25N5
SMILES:   n1n(c2NCCCCc2c1C1CCCN(C1)C)-c1ccc(cc1)C#N
InChI:   InChI=1/C20H25N5/c1-24-12-4-5-16(14-24)19-18-6-2-3-11-22-20(18)25(23-19)17-9-7-15(13-21)8-10-17/h7-10,16,22H,2-6,11-12,14H2,1H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=139.85 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.455 g/mol  logS: -3.09763  SlogP: 3.30135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114045  Sterimol/B1: 2.42834  Sterimol/B2: 4.94267  Sterimol/B3: 5.97833
  Sterimol/B4: 7.62097  Sterimol/L: 16.2825 
 
 Surface and Volume Properties
  Accessible surface: 611.455  Positive charged surface: 449.204  Negative charged surface: 162.25  Volume: 342.625
  Hydrophobic surface: 501.239  Hydrophilic surface: 110.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03047118
PUBCHEM-ZINC03697512