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PUBCHEM-ZINC05984510

 MMsINC code: MMs03476924
Type: Neutral
Formula: C21H35N3O3
SMILES:   O=C(N1CCN(CC1)C(=O)C(NC(=O)C1CC1)C(CC)C)C1CCCCC1
InChI:   InChI=1/C21H35N3O3/c1-3-15(2)18(22-19(25)16-9-10-16)21(27)24-13-11-23(12-14-24)20(26)17-7-5-4-6-8-17/h15-18H,3-14H2,1-2H3,(H,22,25)/t15-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=94.9743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.529 g/mol  logS: -3.45446  SlogP: 2.1784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749188  Sterimol/B1: 2.26712  Sterimol/B2: 2.34544  Sterimol/B3: 5.92573
  Sterimol/B4: 6.99845  Sterimol/L: 18.8616 
 
 Surface and Volume Properties
  Accessible surface: 661.571  Positive charged surface: 493.712  Negative charged surface: 167.859  Volume: 388.625
  Hydrophobic surface: 517.072  Hydrophilic surface: 144.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.