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PUBCHEM-ZINC06235712

 MMsINC code: MMs03628922
Type: Neutral
Formula: C23H24N2O2
SMILES:   O1CCCC1CN1C(c2c(cccc2)C1=O)c1c2c(n(C)c1C)cccc2
InChI:   InChI=1/C23H24N2O2/c1-15-21(19-11-5-6-12-20(19)24(15)2)22-17-9-3-4-10-18(17)23(26)25(22)14-16-8-7-13-27-16/h3-6,9-12,16,22H,7-8,13-14H2,1-2H3/t16-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.457 g/mol  logS: -4.50764  SlogP: 4.66562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.335993  Sterimol/B1: 2.02137  Sterimol/B2: 3.85838  Sterimol/B3: 8.44321
  Sterimol/B4: 8.4638  Sterimol/L: 13.4837 
 
 Surface and Volume Properties
  Accessible surface: 612.136  Positive charged surface: 406.03  Negative charged surface: 204.486  Volume: 362.375
  Hydrophobic surface: 575.287  Hydrophilic surface: 36.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.