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IBS-ZINC02358640

 MMsINC code: MMs01842572
Type: Neutral
Formula: C21H25N3O4
SMILES:   O=C1N(C=Nc2c1cccc2)CC1CCC(CC1)C(=O)N1CCCC1C(O)=O
InChI:   InChI=1/C21H25N3O4/c25-19(24-11-3-6-18(24)21(27)28)15-9-7-14(8-10-15)12-23-13-22-17-5-2-1-4-16(17)20(23)26/h1-2,4-5,13-15,18H,3,6-12H2,(H,27,28)/t14-,15-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.448 g/mol  logS: -3.38527  SlogP: 2.6842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05812  Sterimol/B1: 2.48916  Sterimol/B2: 3.55545  Sterimol/B3: 3.6335
  Sterimol/B4: 7.63495  Sterimol/L: 18.4798 
 
 Surface and Volume Properties
  Accessible surface: 635.156  Positive charged surface: 433.243  Negative charged surface: 201.913  Volume: 361.875
  Hydrophobic surface: 475.666  Hydrophilic surface: 159.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01842573
IBS-ZINC02358640