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CHEMDIV-ZINC03040572

 MMsINC code: MMs00906917
Type: Neutral
Formula: C25H28N2O
SMILES:   O=C(NC1CCCCC1C)c1c2c(nc(-c3ccccc3)c1CC)cccc2
InChI:   InChI=1/C25H28N2O/c1-3-19-23(25(28)27-21-15-9-7-11-17(21)2)20-14-8-10-16-22(20)26-24(19)18-12-5-4-6-13-18/h4-6,8,10,12-14,16-17,21H,3,7,9,11,15H2,1-2H3,(H,27,28)/t17-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.5993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.512 g/mol  logS: -6.86333  SlogP: 5.77267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702573  Sterimol/B1: 2.56871  Sterimol/B2: 2.91314  Sterimol/B3: 4.27246
  Sterimol/B4: 9.65192  Sterimol/L: 16.8051 
 
 Surface and Volume Properties
  Accessible surface: 630.482  Positive charged surface: 397.348  Negative charged surface: 227.16  Volume: 387.75
  Hydrophobic surface: 556.842  Hydrophilic surface: 73.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.