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IFLAB-ZINC04272015

 MMsINC code: MMs02033012
Type: Neutral
Formula: C22H27N3O4
SMILES:   O1C(CN(CC1C)C(=O)C(=O)c1c2c(n(c1)CC(=O)N1CCCC1)cccc2)C
InChI:   InChI=1/C22H27N3O4/c1-15-11-25(12-16(2)29-15)22(28)21(27)18-13-24(19-8-4-3-7-17(18)19)14-20(26)23-9-5-6-10-23/h3-4,7-8,13,15-16H,5-6,9-12,14H2,1-2H3/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.475 g/mol  logS: -3.50514  SlogP: 2.3486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608923  Sterimol/B1: 2.3968  Sterimol/B2: 5.16971  Sterimol/B3: 5.74363
  Sterimol/B4: 6.60017  Sterimol/L: 17.7545 
 
 Surface and Volume Properties
  Accessible surface: 687.234  Positive charged surface: 477.07  Negative charged surface: 203.908  Volume: 385.75
  Hydrophobic surface: 554.049  Hydrophilic surface: 133.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.