MMsINC Database Search


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MMsINC code: MMs01603247

Type: Ionized
Formula: C₂₀H₂₆ClN₂O+

SMILES:

Clc1ccccc1C[NH+](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)/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.653 kcal/mol

Physical Properties
Molecular Weight: 345.894 g/mol	logS: -4.49715	SlogP: 2.75857	Reactive groups: 0

Topological Properties
Globularity: 0.0647799	Sterimol/B1: 2.16488	Sterimol/B2: 3.23082	Sterimol/B3: 4.16
Sterimol/B4: 8.5468	Sterimol/L: 18.1654

Surface and Volume Properties
Accessible surface: 650.096	Positive charged surface: 412.23	Negative charged surface: 237.866	Volume: 361.875
Hydrophobic surface: 577.966	Hydrophilic surface: 72.13

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01603246
ENAMINE-ZINC05261929