MMsINC Database Search


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MMsINC code: MMs00100555

Type: Neutral
Formula: C₁₉H₂₃ClN₂O

SMILES:

Clc1ccc(cc1)CN1CCN(CC1)Cc1ccccc1OC

InChI:

InChI=1/C19H23ClN2O/c1-23-19-5-3-2-4-17(19)15-22-12-10-21(11-13-22)14-16-6-8-18(20)9-7-16/h2-9H,10-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.276 kcal/mol

Physical Properties
Molecular Weight: 330.859 g/mol	logS: -3.85563	SlogP: 4.1992	Reactive groups: 0

Topological Properties
Globularity: 0.103515	Sterimol/B1: 2.16758	Sterimol/B2: 2.66059	Sterimol/B3: 4.95073
Sterimol/B4: 7.8329	Sterimol/L: 15.706

Surface and Volume Properties
Accessible surface: 591.453	Positive charged surface: 389.016	Negative charged surface: 202.437	Volume: 329
Hydrophobic surface: 576.132	Hydrophilic surface: 15.321

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

MMs00100556
ASINEX-ZINC00255480