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PUBCHEM-ZINC05139968

MMsINC code: MMs03211822

Type: Neutral
Formula: C21H30N2
SMILES:   N(C(CC)C)c1ccc(cc1)Cc1ccc(NC(CC)C)cc1
InChI:   InChI=1/C21H30N2/c1-5-16(3)22-20-11-7-18(8-12-20)15-19-9-13-21(14-10-19)23-17(4)6-2/h7-14,16-17,22-23H,5-6,15H2,1-4H3/t16-,17+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=73.7474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.485 g/mol  logS: -4.80656  SlogP: 5.69817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657172  Sterimol/B1: 2.41263  Sterimol/B2: 3.81253  Sterimol/B3: 4.45587
  Sterimol/B4: 8.10903  Sterimol/L: 18.4538 
 
 Surface and Volume Properties
  Accessible surface: 641.706  Positive charged surface: 442.198  Negative charged surface: 199.508  Volume: 352.75
  Hydrophobic surface: 534.48  Hydrophilic surface: 107.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  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.