MMsINC Database Search


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MMsINC code: MMs02168926

Type: Neutral
Formula: C₁₉H₂₁ClN₂O

SMILES:

Clc1ccccc1CN1CCC(NC(=O)c2ccccc2)CC1

InChI:

InChI=1/C19H21ClN2O/c20-18-9-5-4-8-16(18)14-22-12-10-17(11-13-22)21-19(23)15-6-2-1-3-7-15/h1-9,17H,10-14H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8485 kcal/mol

Physical Properties
Molecular Weight: 328.843 g/mol	logS: -4.48347	SlogP: 4.0008	Reactive groups: 0

Topological Properties
Globularity: 0.0913123	Sterimol/B1: 3.36964	Sterimol/B2: 3.59096	Sterimol/B3: 4.50343
Sterimol/B4: 5.35248	Sterimol/L: 17.3861

Surface and Volume Properties
Accessible surface: 582.461	Positive charged surface: 345.91	Negative charged surface: 236.551	Volume: 322.5
Hydrophobic surface: 539.761	Hydrophilic surface: 42.7

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

MMs02168927
MAYBRIDGE-ZINC04336806