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TOSLAB-ZINC04635160

 MMsINC code: MMs03948931
Type: Neutral
Formula: C23H27N3O4
SMILES:   O=C1C(C(=O)c2ccccc2)C(N(CCNCCO)C1=O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C23H27N3O4/c1-25(2)18-10-8-16(9-11-18)20-19(21(28)17-6-4-3-5-7-17)22(29)23(30)26(20)14-12-24-13-15-27/h3-11,19-20,24,27H,12-15H2,1-2H3/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.486 g/mol  logS: -3.25275  SlogP: 1.3815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141063  Sterimol/B1: 2.2691  Sterimol/B2: 2.7262  Sterimol/B3: 6.36206
  Sterimol/B4: 11.412  Sterimol/L: 17.7898 
 
 Surface and Volume Properties
  Accessible surface: 717.488  Positive charged surface: 490.746  Negative charged surface: 226.742  Volume: 401
  Hydrophobic surface: 552.638  Hydrophilic surface: 164.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs03948932
TOSLAB-ZINC04635160