MMsINC Database Search


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MMsINC code: MMs01031558

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₂

SMILES:

Clc1ccccc1C(=O)N(Cc1ccc(N(C)C)cc1)Cc1occc1

InChI:

InChI=1/C21H21ClN2O2/c1-23(2)17-11-9-16(10-12-17)14-24(15-18-6-5-13-26-18)21(25)19-7-3-4-8-20(19)22/h3-13H,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.08 kcal/mol

Physical Properties
Molecular Weight: 368.864 g/mol	logS: -5.37409	SlogP: 5.3744	Reactive groups: 0

Topological Properties
Globularity: 0.0860028	Sterimol/B1: 3.76061	Sterimol/B2: 4.067	Sterimol/B3: 4.97744
Sterimol/B4: 8.23171	Sterimol/L: 15.3919

Surface and Volume Properties
Accessible surface: 609.299	Positive charged surface: 357.889	Negative charged surface: 251.409	Volume: 355.375
Hydrophobic surface: 575.13	Hydrophilic surface: 34.169

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.