MMsINC Database Search


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MMsINC code: MMs00789184

Type: Neutral
Formula: C₁₉H₂₃ClN₂O

SMILES:

Clc1ccccc1NC1CCN(CC1)Cc1ccccc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8236 kcal/mol

Physical Properties
Molecular Weight: 330.859 g/mol	logS: -4.18418	SlogP: 4.6915	Reactive groups: 0

Topological Properties
Globularity: 0.0922251	Sterimol/B1: 1.969	Sterimol/B2: 2.93023	Sterimol/B3: 5.02638
Sterimol/B4: 7.65582	Sterimol/L: 15.9098

Surface and Volume Properties
Accessible surface: 586.001	Positive charged surface: 376.875	Negative charged surface: 209.126	Volume: 329
Hydrophobic surface: 571.719	Hydrophilic surface: 14.282

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs00789185
CHEMBRIDGE-ZINC04810622