MMsINC Database Search


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

MMsINC code: MMs02701070

Type: Neutral
Formula: C₁₇H₂₀N₄O

SMILES:

OCC1N(CCCC1)c1ncnc2c3c([nH]c12)cccc3C

InChI:

InChI=1/C17H20N4O/c1-11-5-4-7-13-14(11)15-16(20-13)17(19-10-18-15)21-8-3-2-6-12(21)9-22/h4-5,7,10,12,20,22H,2-3,6,8-9H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0764 kcal/mol

Physical Properties
Molecular Weight: 296.374 g/mol	logS: -3.65732	SlogP: 2.77072	Reactive groups: 0

Topological Properties
Globularity: 0.129912	Sterimol/B1: 3.81657	Sterimol/B2: 4.15561	Sterimol/B3: 4.44145
Sterimol/B4: 6.43078	Sterimol/L: 14.6634

Surface and Volume Properties
Accessible surface: 523.158	Positive charged surface: 393.344	Negative charged surface: 124.544	Volume: 290.875
Hydrophobic surface: 419.997	Hydrophilic surface: 103.161

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.