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PUBCHEM-ZINC03694423

 MMsINC code: MMs03045325
Type: Neutral
Formula: C21H30N4
SMILES:   n1n(c2NCCCCc2c1C1CCCN(C1)CC)-c1cc(ccc1)C
InChI:   InChI=1/C21H30N4/c1-3-24-13-7-9-17(15-24)20-19-11-4-5-12-22-21(19)25(23-20)18-10-6-8-16(2)14-18/h6,8,10,14,17,22H,3-5,7,9,11-13,15H2,1-2H3/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=137.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.499 g/mol  logS: -3.54783  SlogP: 4.12819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119079  Sterimol/B1: 2.50676  Sterimol/B2: 5.46281  Sterimol/B3: 5.89309
  Sterimol/B4: 7.50663  Sterimol/L: 15.6862 
 
 Surface and Volume Properties
  Accessible surface: 631.632  Positive charged surface: 474.8  Negative charged surface: 156.832  Volume: 358.125
  Hydrophobic surface: 582.671  Hydrophilic surface: 48.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03045326
PUBCHEM-ZINC03694423