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PUBCHEM-ZINC03697516

 MMsINC code: MMs03047121
Type: Neutral
Formula: C21H27N5
SMILES:   n1n(c2NCCCCc2c1C1CCCN(C1)CC)-c1ccc(cc1)C#N
InChI:   InChI=1/C21H27N5/c1-2-25-13-5-6-17(15-25)20-19-7-3-4-12-23-21(19)26(24-20)18-10-8-16(14-22)9-11-18/h8-11,17,23H,2-7,12-13,15H2,1H3/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.482 g/mol  logS: -3.42484  SlogP: 3.69145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110595  Sterimol/B1: 2.53795  Sterimol/B2: 5.8085  Sterimol/B3: 5.87236
  Sterimol/B4: 6.92222  Sterimol/L: 17.105 
 
 Surface and Volume Properties
  Accessible surface: 641.045  Positive charged surface: 456.807  Negative charged surface: 184.239  Volume: 358.75
  Hydrophobic surface: 513.087  Hydrophilic surface: 127.958
 
 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


MMs03047122
PUBCHEM-ZINC03697516