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ASINEX-ZINC04371085

 MMsINC code: MMs00327807
Type: Neutral
Formula: C21H27N5O4
SMILES:   O(CC(O)Cn1c2c(nc1N1CCCC1)N(C)C(=O)NC2=O)c1cc(C)c(cc1)C
InChI:   InChI=1/C21H27N5O4/c1-13-6-7-16(10-14(13)2)30-12-15(27)11-26-17-18(24(3)21(29)23-19(17)28)22-20(26)25-8-4-5-9-25/h6-7,10,15,27H,4-5,8-9,11-12H2,1-3H3,(H,23,28,29)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.478 g/mol  logS: -4.46587  SlogP: 2.10604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647519  Sterimol/B1: 3.08084  Sterimol/B2: 5.13576  Sterimol/B3: 6.07026
  Sterimol/B4: 6.13113  Sterimol/L: 18.5713 
 
 Surface and Volume Properties
  Accessible surface: 692.814  Positive charged surface: 491.663  Negative charged surface: 201.151  Volume: 391
  Hydrophobic surface: 518.873  Hydrophilic surface: 173.941
 
 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.