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COMGENEX-ZINC04515311

 MMsINC code: MMs01144259
Type: Neutral
Formula: C21H35N3O4
SMILES:   O(C)c1cc(ccc1)C(=O)\N=C(/OCCOC)\NC(CCCN(CC)CC)C
InChI:   InChI=1/C21H35N3O4/c1-6-24(7-2)13-9-10-17(3)22-21(28-15-14-26-4)23-20(25)18-11-8-12-19(16-18)27-5/h8,11-12,16-17H,6-7,9-10,13-15H2,1-5H3,(H,22,23,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.528 g/mol  logS: -3.56599  SlogP: 2.9545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.252627  Sterimol/B1: 2.55146  Sterimol/B2: 4.27863  Sterimol/B3: 5.75274
  Sterimol/B4: 11.8493  Sterimol/L: 17.0837 
 
 Surface and Volume Properties
  Accessible surface: 769.37  Positive charged surface: 601.186  Negative charged surface: 168.183  Volume: 412.5
  Hydrophobic surface: 646.555  Hydrophilic surface: 122.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01144260
COMGENEX-ZINC04515311