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IBS-ZINC06664667

 MMsINC code: MMs01963817
Type: Neutral
Formula: C21H29N5O3
SMILES:   O1CCCC1CNC(=O)CCCCCNC(=O)N1CCn2c3c(nc12)cccc3
InChI:   InChI=1/C21H29N5O3/c27-19(23-15-16-7-6-14-29-16)10-2-1-5-11-22-21(28)26-13-12-25-18-9-4-3-8-17(18)24-20(25)26/h3-4,8-9,16H,1-2,5-7,10-15H2,(H,22,28)(H,23,27)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=38.0354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.495 g/mol  logS: -3.74131  SlogP: 2.6879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0105257  Sterimol/B1: 2.5608  Sterimol/B2: 3.05283  Sterimol/B3: 3.39664
  Sterimol/B4: 9.18668  Sterimol/L: 23.3218 
 
 Surface and Volume Properties
  Accessible surface: 753.328  Positive charged surface: 565.444  Negative charged surface: 187.884  Volume: 389.25
  Hydrophobic surface: 622.554  Hydrophilic surface: 130.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.