MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02121411

Type: Neutral
Formula: C₁₅H₂₂N₄O₂

SMILES:

O(C)c1cc2c(ncnc2NCCCN(C)C)cc1OC

InChI:

InChI=1/C15H22N4O2/c1-19(2)7-5-6-16-15-11-8-13(20-3)14(21-4)9-12(11)17-10-18-15/h8-10H,5-7H2,1-4H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2106 kcal/mol

Physical Properties
Molecular Weight: 290.367 g/mol	logS: -2.44256	SlogP: 2.0106	Reactive groups: 0

Topological Properties
Globularity: 0.0217766	Sterimol/B1: 2.41895	Sterimol/B2: 3.79531	Sterimol/B3: 5.75652
Sterimol/B4: 6.04453	Sterimol/L: 18.1236

Surface and Volume Properties
Accessible surface: 568.751	Positive charged surface: 499.163	Negative charged surface: 63.8936	Volume: 291.875
Hydrophobic surface: 467.355	Hydrophilic surface: 101.396

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02121412
KEYORGANICS-ZINC04084956