MMsINC Database Search


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MMsINC code: MMs01603246

Type: Neutral
Formula: C₂₀H₂₅ClN₂O

SMILES:

Clc1ccccc1CN(CC(=O)NC(CCc1ccccc1)C)C

InChI:

InChI=1/C20H25ClN2O/c1-16(12-13-17-8-4-3-5-9-17)22-20(24)15-23(2)14-18-10-6-7-11-19(18)21/h3-11,16H,12-15H2,1-2H3,(H,22,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5354 kcal/mol

Physical Properties
Molecular Weight: 344.886 g/mol	logS: -4.52154	SlogP: 4.17567	Reactive groups: 0

Topological Properties
Globularity: 0.0603311	Sterimol/B1: 1.969	Sterimol/B2: 3.27535	Sterimol/B3: 4.23504
Sterimol/B4: 7.84267	Sterimol/L: 19.4253

Surface and Volume Properties
Accessible surface: 641.237	Positive charged surface: 394.905	Negative charged surface: 246.332	Volume: 352.375
Hydrophobic surface: 586.678	Hydrophilic surface: 54.559

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01603247
ENAMINE-ZINC05261929