MMsINC Database Search


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MMsINC code: MMs00072769

Type: Neutral
Formula: C₁₉H₂₃N₃O₂

SMILES:

O(CC(=O)N1CCN(CC1)Cc1cccnc1)c1cc(ccc1)C

InChI:

InChI=1/C19H23N3O2/c1-16-4-2-6-18(12-16)24-15-19(23)22-10-8-21(9-11-22)14-17-5-3-7-20-13-17/h2-7,12-13H,8-11,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.162 kcal/mol

Physical Properties
Molecular Weight: 325.412 g/mol	logS: -2.53225	SlogP: 2.37962	Reactive groups: 0

Topological Properties
Globularity: 0.0304775	Sterimol/B1: 3.21485	Sterimol/B2: 3.43843	Sterimol/B3: 5.04746
Sterimol/B4: 5.10299	Sterimol/L: 18.9278

Surface and Volume Properties
Accessible surface: 612.928	Positive charged surface: 432.154	Negative charged surface: 180.774	Volume: 328.125
Hydrophobic surface: 547.119	Hydrophilic surface: 65.809

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

MMs00072770
ASINEX-ZINC00088098