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PUBCHEM-ZINC03775122

 MMsINC code: MMs03075641
Type: Ionized
Formula: C22H26N3O5+
SMILES:   O(C(=O)C=1n2c3C4[NH+](CCCC4(C=1)CC)CCc3c1c2cccc1)CCO[N+](=O)
[O-]
InChI:   InChI=1/C22H25N3O5/c1-2-22-9-5-10-23-11-8-16-15-6-3-4-7-17(15)24(19(16)20(22)23)18(14-22)21(26)29-12-13-30-25(27)28/h3-4,6-7,14,20H,2,5,8-13H2,1H3/p+1/t20-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.466 g/mol  logS: -4.80036  SlogP: 2.01507  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.200409  Sterimol/B1: 2.21637  Sterimol/B2: 3.12348  Sterimol/B3: 6.58806
  Sterimol/B4: 11.9179  Sterimol/L: 14.2204 
 
 Surface and Volume Properties
  Accessible surface: 649.476  Positive charged surface: 407.639  Negative charged surface: 236.694  Volume: 384.125
  Hydrophobic surface: 468.836  Hydrophilic surface: 180.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03075640
PUBCHEM-ZINC03775122