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IFLAB-ZINC05256367

 MMsINC code: MMs02086008
Type: Neutral
Formula: C22H29N3O3
SMILES:   O(C)c1cc(OC)ccc1C1N(CCn2c1ccc2)C(=O)NC1CCCCC1
InChI:   InChI=1/C22H29N3O3/c1-27-17-10-11-18(20(15-17)28-2)21-19-9-6-12-24(19)13-14-25(21)22(26)23-16-7-4-3-5-8-16/h6,9-12,15-16,21H,3-5,7-8,13-14H2,1-2H3,(H,23,26)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.3248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.492 g/mol  logS: -3.24503  SlogP: 4.3145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.255628  Sterimol/B1: 2.17863  Sterimol/B2: 2.55334  Sterimol/B3: 7.99492
  Sterimol/B4: 10.7717  Sterimol/L: 14.4824 
 
 Surface and Volume Properties
  Accessible surface: 652.948  Positive charged surface: 524.512  Negative charged surface: 128.436  Volume: 380.125
  Hydrophobic surface: 602.962  Hydrophilic surface: 49.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.