MMsINC Database Search


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MMsINC code: MMs01935390

Type: Neutral
Formula: C₁₆H₁₉N₃O

SMILES:

o1c2c(nc(nc2NCCC(C)C)C)c2c1cccc2

InChI:

InChI=1/C16H19N3O/c1-10(2)8-9-17-16-15-14(18-11(3)19-16)12-6-4-5-7-13(12)20-15/h4-7,10H,8-9H2,1-3H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6469 kcal/mol

Physical Properties
Molecular Weight: 269.348 g/mol	logS: -5.20798	SlogP: 4.14242	Reactive groups: 0

Topological Properties
Globularity: 0.0247959	Sterimol/B1: 1.969	Sterimol/B2: 2.63534	Sterimol/B3: 3.52563
Sterimol/B4: 8.96694	Sterimol/L: 16.8025

Surface and Volume Properties
Accessible surface: 544.522	Positive charged surface: 370.197	Negative charged surface: 168.238	Volume: 275.125
Hydrophobic surface: 435.664	Hydrophilic surface: 108.858

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.