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ASINEX-ZINC01355161

 MMsINC code: MMs00243990
Type: Neutral
Formula: C25H31N3O3
SMILES:   O(C(=O)c1n(c2c(n(cc2)C)c1)CC(=O)N1CCC(CC1)Cc1ccccc1)C(C)C
InChI:   InChI=1/C25H31N3O3/c1-18(2)31-25(30)23-16-22-21(11-12-26(22)3)28(23)17-24(29)27-13-9-20(10-14-27)15-19-7-5-4-6-8-19/h4-8,11-12,16,18,20H,9-10,13-15,17H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.541 g/mol  logS: -3.902  SlogP: 4.65187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0997561  Sterimol/B1: 2.5704  Sterimol/B2: 3.76467  Sterimol/B3: 5.51444
  Sterimol/B4: 10.6314  Sterimol/L: 18.4646 
 
 Surface and Volume Properties
  Accessible surface: 722.694  Positive charged surface: 481.777  Negative charged surface: 240.917  Volume: 427.625
  Hydrophobic surface: 608.499  Hydrophilic surface: 114.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.