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ANALYTICONDISCOVERY-ZINC04260967

 MMsINC code: MMs00034919
Type: Neutral
Formula: C21H27N5O3
SMILES:   O1C2C(OCC2n2nnc(c2)-c2ccccc2)C(NC(=O)NC2CCCCC2)C1
InChI:   InChI=1/C21H27N5O3/c27-21(22-15-9-5-2-6-10-15)23-17-12-28-20-18(13-29-19(17)20)26-11-16(24-25-26)14-7-3-1-4-8-14/h1,3-4,7-8,11,15,17-20H,2,5-6,9-10,12-13H2,(H2,22,23,27)/t17-,18-,19+,20+/m0/s1

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Potential Energy
Epot(MMFF94)=60.0566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.479 g/mol  logS: -3.69826  SlogP: 2.3798  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0381981  Sterimol/B1: 2.33015  Sterimol/B2: 3.11625  Sterimol/B3: 4.29426
  Sterimol/B4: 7.88298  Sterimol/L: 21.3842 
 
 Surface and Volume Properties
  Accessible surface: 701.82  Positive charged surface: 477.031  Negative charged surface: 224.789  Volume: 377.75
  Hydrophobic surface: 563.945  Hydrophilic surface: 137.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.