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ANALYTICONDISCOVERY-ZINC08299454

MMsINC code: MMs00040901

Type: Neutral
Formula: C21H36N6O4
SMILES:   O=C1NCCCC1NC(=O)C1N(CCN(C1)C(=O)NC1CCCCC1)C(=O)NC(C)C
InChI:   InChI=1/C21H36N6O4/c1-14(2)23-21(31)27-12-11-26(20(30)24-15-7-4-3-5-8-15)13-17(27)19(29)25-16-9-6-10-22-18(16)28/h14-17H,3-13H2,1-2H3,(H,22,28)(H,23,31)(H,24,30)(H,25,29)/t16-,17-/m0/s1

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Potential Energy
Epot(MMFF94)=71.7848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.557 g/mol  logS: -2.57806  SlogP: 0.5277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533693  Sterimol/B1: 2.16479  Sterimol/B2: 2.76688  Sterimol/B3: 4.04711
  Sterimol/B4: 12.3503  Sterimol/L: 17.9577 
 
 Surface and Volume Properties
  Accessible surface: 746.291  Positive charged surface: 591.852  Negative charged surface: 154.439  Volume: 422.625
  Hydrophobic surface: 568.717  Hydrophilic surface: 177.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.