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MMsINC code: MMs00418286

Type: Neutral
Formula: C₁₁H₁₉N₃O₂

SMILES:

o1cccc1CNC(=O)CNCCN(C)C

InChI:

InChI=1/C11H19N3O2/c1-14(2)6-5-12-9-11(15)13-8-10-4-3-7-16-10/h3-4,7,12H,5-6,8-9H2,1-2H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7921 kcal/mol

Physical Properties
Molecular Weight: 225.292 g/mol	logS: -0.94741	SlogP: 0.3134	Reactive groups: 0

Topological Properties
Globularity: 0.0308626	Sterimol/B1: 2.05069	Sterimol/B2: 3.14015	Sterimol/B3: 3.1893
Sterimol/B4: 4.88644	Sterimol/L: 17.3712

Surface and Volume Properties
Accessible surface: 500.99	Positive charged surface: 377.42	Negative charged surface: 123.57	Volume: 234.75
Hydrophobic surface: 411.09	Hydrophilic surface: 89.9

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00418287
ASINEX-ZINC04969292