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COMGENEX-ZINC04406976

 MMsINC code: MMs01136626
Type: Neutral
Formula: C25H29N3O3
SMILES:   O(C)c1cc(OC)ccc1-c1nn(c(c1)C(=O)N1CCC(CC1)C)-c1ccc(cc1)C
InChI:   InChI=1/C25H29N3O3/c1-17-5-7-19(8-6-17)28-23(25(29)27-13-11-18(2)12-14-27)16-22(26-28)21-10-9-20(30-3)15-24(21)31-4/h5-10,15-16,18H,11-14H2,1-4H3

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Potential Energy
Epot(MMFF94)=145.989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.525 g/mol  logS: -5.97108  SlogP: 4.73702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699735  Sterimol/B1: 2.41666  Sterimol/B2: 3.60014  Sterimol/B3: 3.83822
  Sterimol/B4: 12.726  Sterimol/L: 16.7677 
 
 Surface and Volume Properties
  Accessible surface: 728.629  Positive charged surface: 532.533  Negative charged surface: 196.096  Volume: 418.625
  Hydrophobic surface: 662.83  Hydrophilic surface: 65.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.