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PUBCHEM-ZINC00607963

 MMsINC code: MMs02711692
Type: Ionized
Formula: C25H32NO3+
SMILES:   O(C(=O)C(O)(c1ccccc1)c1ccccc1)CCC1C2C([NH+](C1)C)CCCC2
InChI:   InChI=1/C25H31NO3/c1-26-18-19(22-14-8-9-15-23(22)26)16-17-29-24(27)25(28,20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-7,10-13,19,22-23,28H,8-9,14-18H2,1H3/p+1/t19-,22+,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.535 g/mol  logS: -4.97811  SlogP: 2.8706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639557  Sterimol/B1: 2.55474  Sterimol/B2: 2.97279  Sterimol/B3: 4.96923
  Sterimol/B4: 9.1354  Sterimol/L: 17.8277 
 
 Surface and Volume Properties
  Accessible surface: 707.555  Positive charged surface: 508.631  Negative charged surface: 198.924  Volume: 411.375
  Hydrophobic surface: 629.696  Hydrophilic surface: 77.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs02711691
PUBCHEM-ZINC00607963