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CHEMBRIDGE-ZINC02311929

 MMsINC code: MMs00706909
Type: Ionized
Formula: C25H31Br2N2O+
SMILES:   Brc1cc2c3cc(Br)ccc3n(c2cc1)CC(O)C[NH+]1CC2(CCC(C1)C2(C)C)C
InChI:   InChI=1/C25H30Br2N2O/c1-24(2)16-8-9-25(24,3)15-28(12-16)13-19(30)14-29-22-6-4-17(26)10-20(22)21-11-18(27)5-7-23(21)29/h4-7,10-11,16,19,30H,8-9,12-15H2,1-3H3/p+1/t16-,19+,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 535.344 g/mol  logS: -7.55507  SlogP: 5.2878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0872693  Sterimol/B1: 3.18701  Sterimol/B2: 4.68691  Sterimol/B3: 4.93898
  Sterimol/B4: 8.32275  Sterimol/L: 17.2202 
 
 Surface and Volume Properties
  Accessible surface: 722.425  Positive charged surface: 377.892  Negative charged surface: 334.065  Volume: 456.625
  Hydrophobic surface: 649.845  Hydrophilic surface: 72.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs00706908
CHEMBRIDGE-ZINC02311929