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MMsINC code: MMs00836330

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

O=C(N1CCN(CC1)Cc1ncccc1)c1ccccc1

InChI:

InChI=1/C17H19N3O/c21-17(15-6-2-1-3-7-15)20-12-10-19(11-13-20)14-16-8-4-5-9-18-16/h1-9H,10-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.173 kcal/mol

Physical Properties
Molecular Weight: 281.359 g/mol	logS: -2.13443	SlogP: 2.306	Reactive groups: 0

Topological Properties
Globularity: 0.0907076	Sterimol/B1: 2.38715	Sterimol/B2: 3.41603	Sterimol/B3: 3.5141
Sterimol/B4: 7.06057	Sterimol/L: 14.6009

Surface and Volume Properties
Accessible surface: 533.839	Positive charged surface: 365.517	Negative charged surface: 168.322	Volume: 285
Hydrophobic surface: 479.219	Hydrophilic surface: 54.62

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00836331
CHEMDIV-ZINC00181908