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NCID-ZINC05187339

MMsINC code: MMs02446887

Type: Neutral
Formula: C21H25NO
SMILES:   O=C(Cc1ccccc1CN1CCCCC1C)c1ccccc1
InChI:   InChI=1/C21H25NO/c1-17-9-7-8-14-22(17)16-20-13-6-5-12-19(20)15-21(23)18-10-3-2-4-11-18/h2-6,10-13,17H,7-9,14-16H2,1H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=76.8122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.437 g/mol  logS: -4.47197  SlogP: 4.75277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.255705  Sterimol/B1: 2.26417  Sterimol/B2: 4.25291  Sterimol/B3: 6.01183
  Sterimol/B4: 6.83692  Sterimol/L: 14.2879 
 
 Surface and Volume Properties
  Accessible surface: 537.584  Positive charged surface: 352.331  Negative charged surface: 185.253  Volume: 331
  Hydrophobic surface: 504.911  Hydrophilic surface: 32.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02446888
NCID-ZINC05187339