MMsINC Database Search


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MMsINC code: MMs02269869

Type: Neutral
Formula: C₁₉H₂₃ClN₂O

SMILES:

ClCC(C(=O)NCCN(C)C)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H23ClN2O/c1-22(2)14-13-21-18(23)19(15-20,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.586 kcal/mol

Physical Properties
Molecular Weight: 330.859 g/mol	logS: -3.77267	SlogP: 2.8893	Reactive groups: 1

Topological Properties
Globularity: 0.147372	Sterimol/B1: 3.67446	Sterimol/B2: 3.80131	Sterimol/B3: 5.24605
Sterimol/B4: 7.04401	Sterimol/L: 15.457

Surface and Volume Properties
Accessible surface: 584.496	Positive charged surface: 382.052	Negative charged surface: 202.443	Volume: 327.25
Hydrophobic surface: 509.673	Hydrophilic surface: 74.823

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

MMs02269870
NCID-ZINC01622054