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IBS-ZINC02586313

 MMsINC code: MMs01869517
Type: Ionized
Formula: C25H29N2O4+
SMILES:   O(CC=C)c1ccc(cc1)C1N(CC[NH+](C)C)C(=O)C(O)=C1C(=O)c1ccc(cc1)
C
InChI:   InChI=1/C25H28N2O4/c1-5-16-31-20-12-10-18(11-13-20)22-21(23(28)19-8-6-17(2)7-9-19)24(29)25(30)27(22)15-14-26(3)4/h5-13,22,29H,1,14-16H2,2-4H3/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.517 g/mol  logS: -4.75663  SlogP: 2.37812  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.310746  Sterimol/B1: 2.2843  Sterimol/B2: 2.46224  Sterimol/B3: 8.51276
  Sterimol/B4: 11.7162  Sterimol/L: 16.0106 
 
 Surface and Volume Properties
  Accessible surface: 742.714  Positive charged surface: 510.98  Negative charged surface: 231.733  Volume: 427
  Hydrophobic surface: 512.1  Hydrophilic surface: 230.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01869511
IBS-ZINC02586313