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PUBCHEM-ZINC03706410

 MMsINC code: MMs03051743
Type: Neutral
Formula: C18H21N5
SMILES:   n1n(c2NCCc2c1C1CCN(CC1)C)-c1ccccc1C#N
InChI:   InChI=1/C18H21N5/c1-22-10-7-13(8-11-22)17-15-6-9-20-18(15)23(21-17)16-5-3-2-4-14(16)12-19/h2-5,13,20H,6-11H2,1H3

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Potential Energy
Epot(MMFF94)=146.965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.401 g/mol  logS: -2.69409  SlogP: 2.52115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661876  Sterimol/B1: 3.59134  Sterimol/B2: 3.6566  Sterimol/B3: 4.31655
  Sterimol/B4: 7.26093  Sterimol/L: 15.5148 
 
 Surface and Volume Properties
  Accessible surface: 553.902  Positive charged surface: 417.89  Negative charged surface: 136.012  Volume: 309.125
  Hydrophobic surface: 460.793  Hydrophilic surface: 93.109
 
 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


MMs03051744
PUBCHEM-ZINC03706410