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PUBCHEM-ZINC03378187

 MMsINC code: MMs03012800
Type: Neutral
Formula: C22H29N3O2
SMILES:   O=C(NC(C(C)C)C(=O)NCc1ncccc1)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C22H29N3O2/c1-15(2)19(21(27)24-14-18-8-6-7-13-23-18)25-20(26)16-9-11-17(12-10-16)22(3,4)5/h6-13,15,19H,14H2,1-5H3,(H,24,27)(H,25,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.493 g/mol  logS: -5.11659  SlogP: 3.7163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576133  Sterimol/B1: 2.49152  Sterimol/B2: 3.39048  Sterimol/B3: 4.27428
  Sterimol/B4: 7.15064  Sterimol/L: 20.6553 
 
 Surface and Volume Properties
  Accessible surface: 681.65  Positive charged surface: 443.315  Negative charged surface: 238.335  Volume: 382.125
  Hydrophobic surface: 514.752  Hydrophilic surface: 166.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.