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CHEMDIV-ZINC05182696

 MMsINC code: MMs00994255
Type: Ionized
Formula: C25H33N3O3+2
SMILES:   o1c2c(c(C(=O)Nc3ccc(cc3C)C)c1C)c(C[NH+]1CC[NH+](CC1)CC)c(O)c
c2
InChI:   InChI=1/C25H31N3O3/c1-5-27-10-12-28(13-11-27)15-19-21(29)8-9-22-24(19)23(18(4)31-22)25(30)26-20-7-6-16(2)14-17(20)3/h6-9,14,29H,5,10-13,15H2,1-4H3,(H,26,30)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.557 g/mol  logS: -5.58264  SlogP: 1.88566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132483  Sterimol/B1: 2.45144  Sterimol/B2: 3.01023  Sterimol/B3: 5.37222
  Sterimol/B4: 11.9434  Sterimol/L: 14.4641 
 
 Surface and Volume Properties
  Accessible surface: 704.977  Positive charged surface: 497.993  Negative charged surface: 203.212  Volume: 430.5
  Hydrophobic surface: 591.65  Hydrophilic surface: 113.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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:


MMs00994254
CHEMDIV-ZINC05182696