MMsINC Database Search


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MMsINC code: MMs00986710

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₃

SMILES:

Clc1cc(ccc1NC(=O)CCCOC1=CC(=O)N(c2c1cccc2)C)C

InChI:

InChI=1/C21H21ClN2O3/c1-14-9-10-17(16(22)12-14)23-20(25)8-5-11-27-19-13-21(26)24(2)18-7-4-3-6-15(18)19/h3-4,6-7,9-10,12-13H,5,8,11H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3304 kcal/mol

Physical Properties
Molecular Weight: 384.863 g/mol	logS: -5.48394	SlogP: 4.40122	Reactive groups: 0

Topological Properties
Globularity: 0.00854692	Sterimol/B1: 2.50814	Sterimol/B2: 3.17718	Sterimol/B3: 4.3767
Sterimol/B4: 6.22281	Sterimol/L: 20.4904

Surface and Volume Properties
Accessible surface: 669.834	Positive charged surface: 402.426	Negative charged surface: 267.408	Volume: 360.75
Hydrophobic surface: 591.233	Hydrophilic surface: 78.601

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.