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IBS-ZINC04954989

 MMsINC code: MMs01909117
Type: Tautomer
Formula: C25H30N2O3
SMILES:   O=C1C(C(=O)c2ccc(cc2)C)C(N(CCN(CC)CC)C1=O)c1ccc(cc1)C
InChI:   InChI=1/C25H30N2O3/c1-5-26(6-2)15-16-27-22(19-11-7-17(3)8-12-19)21(24(29)25(27)30)23(28)20-13-9-18(4)10-14-20/h7-14,21-22H,5-6,15-16H2,1-4H3/t21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.526 g/mol  logS: -5.26109  SlogP: 3.69224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0932899  Sterimol/B1: 3.24634  Sterimol/B2: 3.40783  Sterimol/B3: 4.48928
  Sterimol/B4: 8.60648  Sterimol/L: 17.8436 
 
 Surface and Volume Properties
  Accessible surface: 653.673  Positive charged surface: 442.852  Negative charged surface: 210.821  Volume: 413.625
  Hydrophobic surface: 519.892  Hydrophilic surface: 133.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01909116
IBS-ZINC04954989