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PUBCHEM-ZINC00640954

 MMsINC code: MMs02718265
Type: Neutral
Formula: C21H36N4O2
SMILES:   O=C(Nc1cc(NC(=O)NC(CC(C)C)C)ccc1C)NC(CC(C)C)C
InChI:   InChI=1/C21H36N4O2/c1-13(2)10-16(6)22-20(26)24-18-9-8-15(5)19(12-18)25-21(27)23-17(7)11-14(3)4/h8-9,12-14,16-17H,10-11H2,1-7H3,(H2,22,24,26)(H2,23,25,27)/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.5478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.545 g/mol  logS: -5.40523  SlogP: 5.10722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765413  Sterimol/B1: 2.40214  Sterimol/B2: 3.98381  Sterimol/B3: 5.2579
  Sterimol/B4: 9.58299  Sterimol/L: 19.4114 
 
 Surface and Volume Properties
  Accessible surface: 746.387  Positive charged surface: 521.483  Negative charged surface: 224.905  Volume: 404.875
  Hydrophobic surface: 536.453  Hydrophilic surface: 209.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.