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PUBCHEM-ZINC06763528

 MMsINC code: MMs03857038
Type: Ionized
Formula: C25H32NO3+
SMILES:   OC(C(C(O)C[NH+](C(C)c1cc2c(cc1)cccc2)C)C)c1ccc(cc1)CO
InChI:   InChI=1/C25H31NO3/c1-17(25(29)21-10-8-19(16-27)9-11-21)24(28)15-26(3)18(2)22-13-12-20-6-4-5-7-23(20)14-22/h4-14,17-18,24-25,27-29H,15-16H2,1-3H3/p+1/t17-,18+,24+,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.535 g/mol  logS: -4.97441  SlogP: 3.0958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105909  Sterimol/B1: 3.57676  Sterimol/B2: 4.16179  Sterimol/B3: 4.69806
  Sterimol/B4: 9.03539  Sterimol/L: 17.2433 
 
 Surface and Volume Properties
  Accessible surface: 680.042  Positive charged surface: 473.859  Negative charged surface: 200.765  Volume: 415.375
  Hydrophobic surface: 528.287  Hydrophilic surface: 151.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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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Parent related molecule:


MMs03857037
PUBCHEM-ZINC06763528