MMsINC Database Search


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MMsINC code: MMs02735913

Type: Neutral
Formula: C₂₁H₂₀Cl₂N₂O₂

SMILES:

Clc1cc(Cl)ccc1CCN(Cc1occc1)C(=O)Nc1ccccc1C

InChI:

InChI=1/C21H20Cl2N2O2/c1-15-5-2-3-7-20(15)24-21(26)25(14-18-6-4-12-27-18)11-10-16-8-9-17(22)13-19(16)23/h2-9,12-13H,10-11,14H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6772 kcal/mol

Physical Properties
Molecular Weight: 403.309 g/mol	logS: -6.30009	SlogP: 6.43799	Reactive groups: 0

Topological Properties
Globularity: 0.101204	Sterimol/B1: 2.18313	Sterimol/B2: 4.84335	Sterimol/B3: 5.95673
Sterimol/B4: 6.96469	Sterimol/L: 17.6633

Surface and Volume Properties
Accessible surface: 652.253	Positive charged surface: 302.784	Negative charged surface: 349.469	Volume: 370.375
Hydrophobic surface: 623.622	Hydrophilic surface: 28.631

Pharmacophoric Properties
Hydrogen bond donors: 1	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.