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ASINEX-ZINC05027677

 MMsINC code: MMs00439269
Type: Neutral
Formula: C21H29N5O4
SMILES:   O(CC(O)Cn1c2c(nc1NCCCC)N(C)C(=O)N(C)C2=O)c1ccccc1C
InChI:   InChI=1/C21H29N5O4/c1-5-6-11-22-20-23-18-17(19(28)25(4)21(29)24(18)3)26(20)12-15(27)13-30-16-10-8-7-9-14(16)2/h7-10,15,27H,5-6,11-13H2,1-4H3,(H,22,23)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.6514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.494 g/mol  logS: -3.93338  SlogP: 2.75162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0898335  Sterimol/B1: 2.26604  Sterimol/B2: 4.05426  Sterimol/B3: 4.66597
  Sterimol/B4: 14.1051  Sterimol/L: 17.6009 
 
 Surface and Volume Properties
  Accessible surface: 741.483  Positive charged surface: 555.172  Negative charged surface: 186.311  Volume: 401.875
  Hydrophobic surface: 595.614  Hydrophilic surface: 145.869
 
 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.