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BACHEM-ZINC02554967

 MMsINC code: MMs00483563
Type: Neutral
Formula: C15H24N6O2
SMILES:   O=C(NC(Cc1ccccc1)C(=O)N)C(N)CCCNC(N)=N
InChI:   InChI=1/C15H24N6O2/c16-11(7-4-8-20-15(18)19)14(23)21-12(13(17)22)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9,16H2,(H2,17,22)(H,21,23)(H4,18,19,20)/t11-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.5771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.397 g/mol  logS: -2.28648  SlogP: -1.21026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779945  Sterimol/B1: 2.48879  Sterimol/B2: 3.18124  Sterimol/B3: 4.86999
  Sterimol/B4: 9.04307  Sterimol/L: 17.7292 
 
 Surface and Volume Properties
  Accessible surface: 609.301  Positive charged surface: 412.738  Negative charged surface: 196.562  Volume: 313.5
  Hydrophobic surface: 291.734  Hydrophilic surface: 317.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00483564
BACHEM-ZINC02554967