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CHEMDIV-ZINC04872552

 MMsINC code: MMs00958961
Type: Neutral
Formula: C25H41N3O2
SMILES:   O=C(NC(CC(C)C)C(=O)NC(Cc1ccccc1)CCN(C)C)C1CCCCC1
InChI:   InChI=1/C25H41N3O2/c1-19(2)17-23(27-24(29)21-13-9-6-10-14-21)25(30)26-22(15-16-28(3)4)18-20-11-7-5-8-12-20/h5,7-8,11-12,19,21-23H,6,9-10,13-18H2,1-4H3,(H,26,30)(H,27,29)/t22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.622 g/mol  logS: -5.27865  SlogP: 3.77677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.259679  Sterimol/B1: 2.49743  Sterimol/B2: 3.82876  Sterimol/B3: 8.2823
  Sterimol/B4: 10.3689  Sterimol/L: 15.355 
 
 Surface and Volume Properties
  Accessible surface: 737.157  Positive charged surface: 549.276  Negative charged surface: 187.88  Volume: 449.25
  Hydrophobic surface: 661.926  Hydrophilic surface: 75.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00958962
CHEMDIV-ZINC04872552