MMsINC Database Search


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MMsINC code: MMs00533685

Type: Neutral
Formula: C₂₂H₂₁ClN₂O₃

SMILES:

Clc1ccc(cc1)C(=O)n1c2c(cc(OC)cc2)c(CC(=O)NCC=C)c1C

InChI:

InChI=1/C22H21ClN2O3/c1-4-11-24-21(26)13-18-14(2)25(20-10-9-17(28-3)12-19(18)20)22(27)15-5-7-16(23)8-6-15/h4-10,12H,1,11,13H2,2-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.942 kcal/mol

Physical Properties
Molecular Weight: 396.874 g/mol	logS: -5.52589	SlogP: 4.14489	Reactive groups: 0

Topological Properties
Globularity: 0.0776425	Sterimol/B1: 2.68013	Sterimol/B2: 4.11486	Sterimol/B3: 4.28601
Sterimol/B4: 10.8429	Sterimol/L: 18.8334

Surface and Volume Properties
Accessible surface: 685.44	Positive charged surface: 382.8	Negative charged surface: 299.881	Volume: 376.5
Hydrophobic surface: 549.218	Hydrophilic surface: 136.222

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.