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CHEMDIV-ZINC04659350

 MMsINC code: MMs00939846
Type: Neutral
Formula: C21H26N6O
SMILES:   O=C(N(CC)CC)C1CCCN(C1)c1ncnc2n(ncc12)-c1ccccc1
InChI:   InChI=1/C21H26N6O/c1-3-25(4-2)21(28)16-9-8-12-26(14-16)19-18-13-24-27(20(18)23-15-22-19)17-10-6-5-7-11-17/h5-7,10-11,13,15-16H,3-4,8-9,12,14H2,1-2H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.48 g/mol  logS: -4.32136  SlogP: 2.9003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497659  Sterimol/B1: 2.28757  Sterimol/B2: 3.68209  Sterimol/B3: 5.72811
  Sterimol/B4: 5.76662  Sterimol/L: 20.1536 
 
 Surface and Volume Properties
  Accessible surface: 655.42  Positive charged surface: 456.019  Negative charged surface: 195.252  Volume: 374.25
  Hydrophobic surface: 519.447  Hydrophilic surface: 135.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: no related molecules available.