MMsINC Database Search


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

MMsINC code: MMs01874203

Type: Neutral
Formula: C₁₆H₁₇N₃O

SMILES:

o1c2c(ncnc2N2CCC(CC2)C)c2c1cccc2

InChI:

InChI=1/C16H17N3O/c1-11-6-8-19(9-7-11)16-15-14(17-10-18-16)12-4-2-3-5-13(12)20-15/h2-5,10-11H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8253 kcal/mol

Physical Properties
Molecular Weight: 267.332 g/mol	logS: -5.05659	SlogP: 3.6123	Reactive groups: 0

Topological Properties
Globularity: 0.0311183	Sterimol/B1: 3.12068	Sterimol/B2: 3.1575	Sterimol/B3: 3.16974
Sterimol/B4: 7.08276	Sterimol/L: 15.6363

Surface and Volume Properties
Accessible surface: 501.382	Positive charged surface: 362.455	Negative charged surface: 132.67	Volume: 261.625
Hydrophobic surface: 397.604	Hydrophilic surface: 103.778

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.