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ANALYTICONDISCOVERY-ZINC05412683

 MMsINC code: MMs00036562
Type: Neutral
Formula: C21H30N4O3
SMILES:   O=C(N1CC(CC)C(CC1)CC(=O)N1CCC(CC1)C(=O)N)c1cccnc1
InChI:   InChI=1/C21H30N4O3/c1-2-15-14-25(21(28)18-4-3-8-23-13-18)11-7-17(15)12-19(26)24-9-5-16(6-10-24)20(22)27/h3-4,8,13,15-17H,2,5-7,9-12,14H2,1H3,(H2,22,27)/t15-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.496 g/mol  logS: -2.0485  SlogP: 1.6839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530659  Sterimol/B1: 2.26712  Sterimol/B2: 2.77699  Sterimol/B3: 4.75134
  Sterimol/B4: 6.76113  Sterimol/L: 19.2747 
 
 Surface and Volume Properties
  Accessible surface: 637.517  Positive charged surface: 483.081  Negative charged surface: 154.436  Volume: 378
  Hydrophobic surface: 454.912  Hydrophilic surface: 182.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.