MMsINC Database Search


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MMsINC code: MMs00284260

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₃

SMILES:

Clc1ccc(cc1)\C=C(/NC(=O)c1ccc(cc1)C)\C(=O)NCCOC

InChI:

InChI=1/C20H21ClN2O3/c1-14-3-7-16(8-4-14)19(24)23-18(20(25)22-11-12-26-2)13-15-5-9-17(21)10-6-15/h3-10,13H,11-12H2,1-2H3,(H,22,25)(H,23,24)/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.893 kcal/mol

Physical Properties
Molecular Weight: 372.852 g/mol	logS: -5.3937	SlogP: 3.18192	Reactive groups: 0

Topological Properties
Globularity: 0.0618106	Sterimol/B1: 3.57984	Sterimol/B2: 4.30967	Sterimol/B3: 5.05074
Sterimol/B4: 5.2028	Sterimol/L: 18.327

Surface and Volume Properties
Accessible surface: 648.281	Positive charged surface: 393.778	Negative charged surface: 254.504	Volume: 354.75
Hydrophobic surface: 591.813	Hydrophilic surface: 56.468

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00284261
ASINEX-ZINC03055538