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CHEMDIV-ZINC04938856

 MMsINC code: MMs00971594
Type: Neutral
Formula: C24H25N3O2
SMILES:   O=C1N(c2c(-c3n(C)c(cc13)C(=O)NC(CCc1ccccc1)C)cccc2)C
InChI:   InChI=1/C24H25N3O2/c1-16(13-14-17-9-5-4-6-10-17)25-23(28)21-15-19-22(26(21)2)18-11-7-8-12-20(18)27(3)24(19)29/h4-12,15-16H,13-14H2,1-3H3,(H,25,28)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.0385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.483 g/mol  logS: -4.99319  SlogP: 4.39237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449547  Sterimol/B1: 2.14154  Sterimol/B2: 2.33045  Sterimol/B3: 5.27635
  Sterimol/B4: 8.32391  Sterimol/L: 19.7384 
 
 Surface and Volume Properties
  Accessible surface: 678.404  Positive charged surface: 425.047  Negative charged surface: 253.358  Volume: 388.875
  Hydrophobic surface: 580.438  Hydrophilic surface: 97.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.