MMsINC Database Search


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MMsINC code: MMs00110518

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

O=C(N1CCN(CC1)Cc1ccccc1)c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8195 kcal/mol

Physical Properties
Molecular Weight: 281.359 g/mol	logS: -1.98151	SlogP: 2.306	Reactive groups: 0

Topological Properties
Globularity: 0.0605046	Sterimol/B1: 2.85053	Sterimol/B2: 3.90373	Sterimol/B3: 4.09741
Sterimol/B4: 4.20727	Sterimol/L: 16.778

Surface and Volume Properties
Accessible surface: 526.672	Positive charged surface: 367.848	Negative charged surface: 158.824	Volume: 284
Hydrophobic surface: 471.513	Hydrophilic surface: 55.159

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

MMs00110519
ASINEX-ZINC00290770