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ASINEX-ZINC04988747

 MMsINC code: MMs00424558
Type: Neutral
Formula: C20H29N5O2
SMILES:   O=C1N=C(NC(C1)C(=O)Nc1ccc(cc1)C(C)C)N1CCN(CC1)CC
InChI:   InChI=1/C20H29N5O2/c1-4-24-9-11-25(12-10-24)20-22-17(13-18(26)23-20)19(27)21-16-7-5-15(6-8-16)14(2)3/h5-8,14,17H,4,9-13H2,1-3H3,(H,21,27)(H,22,23,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.485 g/mol  logS: -3.88591  SlogP: 1.6305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393703  Sterimol/B1: 2.17282  Sterimol/B2: 3.65555  Sterimol/B3: 3.84578
  Sterimol/B4: 9.39326  Sterimol/L: 19.5663 
 
 Surface and Volume Properties
  Accessible surface: 676.048  Positive charged surface: 495.875  Negative charged surface: 180.173  Volume: 371.375
  Hydrophobic surface: 486.889  Hydrophilic surface: 189.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00424559
ASINEX-ZINC04988747