logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


CHEMDIV-ZINC03908766

 MMsINC code: MMs00920373
Type: Neutral
Formula: C15H24N6O3
SMILES:   O=C1N(C)C(=O)N(c2ncn(c12)CC(O)CN1CCN(CC1)C)C
InChI:   InChI=1/C15H24N6O3/c1-17-4-6-20(7-5-17)8-11(22)9-21-10-16-13-12(21)14(23)19(3)15(24)18(13)2/h10-11,22H,4-9H2,1-3H3/t11-/m1/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=36.881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.396 g/mol  logS: -0.43041  SlogP: -0.6004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0900269  Sterimol/B1: 2.70503  Sterimol/B2: 2.99948  Sterimol/B3: 5.16467
  Sterimol/B4: 6.59528  Sterimol/L: 17.2146 
 
 Surface and Volume Properties
  Accessible surface: 582.093  Positive charged surface: 515.505  Negative charged surface: 66.5878  Volume: 317.5
  Hydrophobic surface: 472.335  Hydrophilic surface: 109.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00920374
CHEMDIV-ZINC03908766