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PUBCHEM-ZINC03625975

 MMsINC code: MMs03025853
Type: Neutral
Formula: C22H31N3O2
SMILES:   O=C(N(C(CC)(C(=O)NC1CCCCC1)C)C)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H31N3O2/c1-4-22(2,21(27)24-17-10-6-5-7-11-17)25(3)20(26)14-16-15-23-19-13-9-8-12-18(16)19/h8-9,12-13,15,17,23H,4-7,10-11,14H2,1-3H3,(H,24,27)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.509 g/mol  logS: -4.27629  SlogP: 3.78637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0859958  Sterimol/B1: 2.47641  Sterimol/B2: 3.75034  Sterimol/B3: 4.85083
  Sterimol/B4: 7.73477  Sterimol/L: 18.7663 
 
 Surface and Volume Properties
  Accessible surface: 639.306  Positive charged surface: 437.454  Negative charged surface: 198.445  Volume: 380.25
  Hydrophobic surface: 531.178  Hydrophilic surface: 108.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.