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AURORAFEINCHEMIE-ZINC06664377

 MMsINC code: MMs00477390
Type: Neutral
Formula: C25H32N2O2
SMILES:   O=C1C2C(=NC=3C(C2c2ccc(N(C)C)cc2)C(=O)CC(C=3)(C)C)CC(C1)(C)C
InChI:   InChI=1/C25H32N2O2/c1-24(2)11-17-22(19(28)13-24)21(15-7-9-16(10-8-15)27(5)6)23-18(26-17)12-25(3,4)14-20(23)29/h7-11,21-23H,12-14H2,1-6H3/t21-,22+,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.543 g/mol  logS: -4.63188  SlogP: 4.7952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.286027  Sterimol/B1: 2.87786  Sterimol/B2: 5.98498  Sterimol/B3: 6.11013
  Sterimol/B4: 6.82406  Sterimol/L: 13.4901 
 
 Surface and Volume Properties
  Accessible surface: 615.673  Positive charged surface: 467.192  Negative charged surface: 148.48  Volume: 396.5
  Hydrophobic surface: 491.017  Hydrophilic surface: 124.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00477391
AURORAFEINCHEMIE-ZINC06664377