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IBS-ZINC02313340

 MMsINC code: MMs01830004
Type: Neutral
Formula: C18H21N5O3
SMILES:   O=C1NC(=Nc2ncn(c12)Cc1ccccc1)NCCCCCC(O)=O
InChI:   InChI=1/C18H21N5O3/c24-14(25)9-5-2-6-10-19-18-21-16-15(17(26)22-18)23(12-20-16)11-13-7-3-1-4-8-13/h1,3-4,7-8,12H,2,5-6,9-11H2,(H,24,25)(H2,19,21,22,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-8.52526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.398 g/mol  logS: -3.24605  SlogP: 2.1633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449213  Sterimol/B1: 2.38011  Sterimol/B2: 3.09405  Sterimol/B3: 5.52409
  Sterimol/B4: 6.32584  Sterimol/L: 20.9322 
 
 Surface and Volume Properties
  Accessible surface: 635.06  Positive charged surface: 433.018  Negative charged surface: 202.043  Volume: 334
  Hydrophobic surface: 392.28  Hydrophilic surface: 242.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01830005
IBS-ZINC02313340