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CHEMDIV-ZINC02452336

 MMsINC code: MMs00875845
Type: Neutral
Formula: C23H27N3
SMILES:   n1c(nc2c(cccc2)c1NC1CCCC(C)C1C)-c1cc(ccc1)C
InChI:   InChI=1/C23H27N3/c1-15-8-6-10-18(14-15)22-25-21-12-5-4-11-19(21)23(26-22)24-20-13-7-9-16(2)17(20)3/h4-6,8,10-12,14,16-17,20H,7,9,13H2,1-3H3,(H,24,25,26)/t16-,17+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.49 g/mol  logS: -7.58985  SlogP: 5.84182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745934  Sterimol/B1: 3.58463  Sterimol/B2: 3.79887  Sterimol/B3: 4.37528
  Sterimol/B4: 9.42262  Sterimol/L: 16.0629 
 
 Surface and Volume Properties
  Accessible surface: 628.057  Positive charged surface: 393.673  Negative charged surface: 223.763  Volume: 365.375
  Hydrophobic surface: 559.706  Hydrophilic surface: 68.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.