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COMGENEX-ZINC04752805

 MMsINC code: MMs01157424
Type: Neutral
Formula: C22H35N3O3
SMILES:   O(CCNC(=O)c1cc(NC(=O)C(CCCC)CC)ccc1N1CCCC1)C
InChI:   InChI=1/C22H35N3O3/c1-4-6-9-17(5-2)21(26)24-18-10-11-20(25-13-7-8-14-25)19(16-18)22(27)23-12-15-28-3/h10-11,16-17H,4-9,12-15H2,1-3H3,(H,23,27)(H,24,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.54 g/mol  logS: -4.82731  SlogP: 3.8179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581716  Sterimol/B1: 2.60156  Sterimol/B2: 5.5131  Sterimol/B3: 6.80624
  Sterimol/B4: 8.07739  Sterimol/L: 18.1985 
 
 Surface and Volume Properties
  Accessible surface: 748.18  Positive charged surface: 597.644  Negative charged surface: 150.536  Volume: 408.625
  Hydrophobic surface: 623.416  Hydrophilic surface: 124.764
 
 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.