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NIH-ZINC04042849

 MMsINC code: MMs02529383
Type: Ionized
Formula: C28H30N3O4+
SMILES:   O(Cc1ccccc1)c1ccc(cc1C)C(=O)C1C(N(CC[NH+](C)C)C(=O)C1=O)c1cc
ncc1
InChI:   InChI=1/C28H29N3O4/c1-19-17-22(9-10-23(19)35-18-20-7-5-4-6-8-20)26(32)24-25(21-11-13-29-14-12-21)31(16-15-30(2)3)28(34)27(24)33/h4-14,17,24-25H,15-16,18H2,1-3H3/p+1/t24-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.565 g/mol  logS: -4.35505  SlogP: 2.42692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562188  Sterimol/B1: 2.19807  Sterimol/B2: 2.23794  Sterimol/B3: 6.71836
  Sterimol/B4: 7.63512  Sterimol/L: 23.6032 
 
 Surface and Volume Properties
  Accessible surface: 808.68  Positive charged surface: 545.037  Negative charged surface: 263.642  Volume: 470.5
  Hydrophobic surface: 637.071  Hydrophilic surface: 171.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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:


MMs02529377
NIH-ZINC04042849