MMsINC Database Search


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MMsINC code: MMs01566348

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₂

SMILES:

Clc1ccc(cc1)CNC(=O)\C(=C\c1ccc(OCCCC)cc1)\C#N

InChI:

InChI=1/C21H21ClN2O2/c1-2-3-12-26-20-10-6-16(7-11-20)13-18(14-23)21(25)24-15-17-4-8-19(22)9-5-17/h4-11,13H,2-3,12,15H2,1H3,(H,24,25)/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5708 kcal/mol

Physical Properties
Molecular Weight: 368.864 g/mol	logS: -6.02056	SlogP: 5.00868	Reactive groups: 0

Topological Properties
Globularity: 0.024334	Sterimol/B1: 3.68154	Sterimol/B2: 3.78578	Sterimol/B3: 3.8675
Sterimol/B4: 7.49875	Sterimol/L: 21.3307

Surface and Volume Properties
Accessible surface: 688.995	Positive charged surface: 381.078	Negative charged surface: 307.917	Volume: 362
Hydrophobic surface: 556.621	Hydrophilic surface: 132.374

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.