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CHEMDIV-ZINC06820050

 MMsINC code: MMs01043456
Type: Neutral
Formula: C26H29N3O2
SMILES:   O=C(c1cnc2c(cc(cc2)CC)c1N1CCC(CC1)C(=O)N)c1cc(C)c(cc1)C
InChI:   InChI=1/C26H29N3O2/c1-4-18-6-8-23-21(14-18)24(29-11-9-19(10-12-29)26(27)31)22(15-28-23)25(30)20-7-5-16(2)17(3)13-20/h5-8,13-15,19H,4,9-12H2,1-3H3,(H2,27,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.537 g/mol  logS: -6.49804  SlogP: 4.34671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170948  Sterimol/B1: 2.48688  Sterimol/B2: 5.77485  Sterimol/B3: 6.18957
  Sterimol/B4: 6.91425  Sterimol/L: 15.9704 
 
 Surface and Volume Properties
  Accessible surface: 676.976  Positive charged surface: 445.046  Negative charged surface: 228.507  Volume: 413.375
  Hydrophobic surface: 511.766  Hydrophilic surface: 165.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.