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NCID-ZINC05065133

 MMsINC code: MMs02436581
Type: Ionized
Formula: C24H41N3O3+2
SMILES:   O(C(=O)C(O)(C1CCCC1)c1ccccc1)C1CCC(NC1C[NH+](C)C)C[NH+](C)C
InChI:   InChI=1/C24H39N3O3/c1-26(2)16-20-14-15-22(21(25-20)17-27(3)4)30-23(28)24(29,19-12-8-9-13-19)18-10-6-5-7-11-18/h5-7,10-11,19-22,25,29H,8-9,12-17H2,1-4H3/p+2/t20-,21-,22-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.94 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.61 g/mol  logS: -3.28954  SlogP: -0.3027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169533  Sterimol/B1: 4.23544  Sterimol/B2: 4.90124  Sterimol/B3: 5.20539
  Sterimol/B4: 6.85991  Sterimol/L: 15.0058 
 
 Surface and Volume Properties
  Accessible surface: 718.228  Positive charged surface: 596.893  Negative charged surface: 121.335  Volume: 448.125
  Hydrophobic surface: 605.007  Hydrophilic surface: 113.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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:


MMs02436580
NCID-ZINC05065133