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COMGENEX-ZINC06724591

 MMsINC code: MMs01195206
Type: Neutral
Formula: C25H32N2O3
SMILES:   O(C)c1cc(cc(OC)c1)C(CC(=O)NCC(C)C)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C25H32N2O3/c1-6-27-16-23(21-9-7-8-10-24(21)27)22(14-25(28)26-15-17(2)3)18-11-19(29-4)13-20(12-18)30-5/h7-13,16-17,22H,6,14-15H2,1-5H3,(H,26,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.542 g/mol  logS: -4.45949  SlogP: 5.239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223498  Sterimol/B1: 2.69094  Sterimol/B2: 2.95246  Sterimol/B3: 7.84695
  Sterimol/B4: 8.97757  Sterimol/L: 17.1263 
 
 Surface and Volume Properties
  Accessible surface: 746.131  Positive charged surface: 549.79  Negative charged surface: 193.716  Volume: 422.25
  Hydrophobic surface: 631.921  Hydrophilic surface: 114.21
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.