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ACROSORGANICS-ZINC04272013

 MMsINC code: MMs00017760
Type: Neutral
Formula: C17H20N4O
SMILES:   O1C=2C(=Nc3cc(C)c(N(CC)CC)cc13)C(N)=CC(=N)C=2
InChI:   InChI=1/C17H20N4O/c1-4-21(5-2)14-9-15-13(6-10(14)3)20-17-12(19)7-11(18)8-16(17)22-15/h6-9,18H,4-5,19H2,1-3H3/b18-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.374 g/mol  logS: -4.6173  SlogP: 3.06599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822697  Sterimol/B1: 2.40299  Sterimol/B2: 4.55243  Sterimol/B3: 4.93381
  Sterimol/B4: 6.05643  Sterimol/L: 15.2764 
 
 Surface and Volume Properties
  Accessible surface: 541.383  Positive charged surface: 373.151  Negative charged surface: 168.231  Volume: 295.125
  Hydrophobic surface: 356.112  Hydrophilic surface: 185.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.