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PUBCHEM-ZINC03775122

 MMsINC code: MMs03075640
Type: Neutral
Formula: C22H25N3O5
SMILES:   O(C(=O)C=1n2c3C4N(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/t20-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.458 g/mol  logS: -4.82475  SlogP: 3.43217  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.143255  Sterimol/B1: 2.39893  Sterimol/B2: 3.95597  Sterimol/B3: 5.19991
  Sterimol/B4: 11.3986  Sterimol/L: 15.3643 
 
 Surface and Volume Properties
  Accessible surface: 637.513  Positive charged surface: 384.782  Negative charged surface: 247.927  Volume: 373.5
  Hydrophobic surface: 472.323  Hydrophilic surface: 165.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03075641
PUBCHEM-ZINC03775122