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ASINEX-ZINC04371129

 MMsINC code: MMs00327821
Type: Neutral
Formula: C20H27N5O4
SMILES:   O(CC(O)Cn1c2c(nc1NCC)N(C)C(=O)N(C)C2=O)c1cc(C)c(cc1)C
InChI:   InChI=1/C20H27N5O4/c1-6-21-19-22-17-16(18(27)24(5)20(28)23(17)4)25(19)10-14(26)11-29-15-8-7-12(2)13(3)9-15/h7-9,14,26H,6,10-11H2,1-5H3,(H,21,22)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.2882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.467 g/mol  logS: -4.00376  SlogP: 2.27984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057505  Sterimol/B1: 2.36895  Sterimol/B2: 3.81381  Sterimol/B3: 4.47136
  Sterimol/B4: 11.3861  Sterimol/L: 18.7042 
 
 Surface and Volume Properties
  Accessible surface: 707.664  Positive charged surface: 522.846  Negative charged surface: 184.818  Volume: 385
  Hydrophobic surface: 553.566  Hydrophilic surface: 154.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.