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PUBCHEM-ZINC06680056

 MMsINC code: MMs03837919
Type: Neutral
Formula: C21H33N3O3
SMILES:   O=C1N(CC(=O)NC(C)C2C3CC(C2)CC3)C(=O)NC12CCCCCCC2
InChI:   InChI=1/C21H33N3O3/c1-14(17-12-15-7-8-16(17)11-15)22-18(25)13-24-19(26)21(23-20(24)27)9-5-3-2-4-6-10-21/h14-17H,2-13H2,1H3,(H,22,25)(H,23,27)/t14-,15-,16+,17-/m0/s1

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Potential Energy
Epot(MMFF94)=120.955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.513 g/mol  logS: -5.6234  SlogP: 2.9622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808409  Sterimol/B1: 2.82231  Sterimol/B2: 3.07739  Sterimol/B3: 4.78363
  Sterimol/B4: 7.01641  Sterimol/L: 17.3349 
 
 Surface and Volume Properties
  Accessible surface: 635.691  Positive charged surface: 460.794  Negative charged surface: 174.896  Volume: 371.625
  Hydrophobic surface: 502.537  Hydrophilic surface: 133.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.