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PUBCHEM-ZINC03687884

 MMsINC code: MMs03042350
Type: Neutral
Formula: C27H32N2O
SMILES:   O(C)c1cc2c(cc1-c1[nH]c3c(cc(cc3)C(CC)C)c1CCCCN)cccc2
InChI:   InChI=1/C27H32N2O/c1-4-18(2)19-12-13-25-23(15-19)22(11-7-8-14-28)27(29-25)24-16-20-9-5-6-10-21(20)17-26(24)30-3/h5-6,9-10,12-13,15-18,29H,4,7-8,11,14,28H2,1-3H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.0208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.566 g/mol  logS: -8.14773  SlogP: 6.79157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136877  Sterimol/B1: 4.7347  Sterimol/B2: 4.81838  Sterimol/B3: 5.73111
  Sterimol/B4: 8.12168  Sterimol/L: 19.1902 
 
 Surface and Volume Properties
  Accessible surface: 751.619  Positive charged surface: 525.93  Negative charged surface: 209.365  Volume: 426.125
  Hydrophobic surface: 618.756  Hydrophilic surface: 132.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03042351
PUBCHEM-ZINC03687884