MMsINC Database Search


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MMsINC code: MMs00096667

Type: Neutral
Formula: C₁₉H₂₃N₃O₂

SMILES:

O(CC)c1ccc(cc1)CN1CCN(CC1)C(=O)c1ccncc1

InChI:

InChI=1/C19H23N3O2/c1-2-24-18-5-3-16(4-6-18)15-21-11-13-22(14-12-21)19(23)17-7-9-20-10-8-17/h3-10H,2,11-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.126 kcal/mol

Physical Properties
Molecular Weight: 325.412 g/mol	logS: -2.3591	SlogP: 2.7047	Reactive groups: 0

Topological Properties
Globularity: 0.0590976	Sterimol/B1: 3.03129	Sterimol/B2: 3.31552	Sterimol/B3: 3.72007
Sterimol/B4: 7.56161	Sterimol/L: 17.0633

Surface and Volume Properties
Accessible surface: 603.181	Positive charged surface: 451.56	Negative charged surface: 151.621	Volume: 324.75
Hydrophobic surface: 516.939	Hydrophilic surface: 86.242

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs00096668
ASINEX-ZINC00239177