MMsINC Database Search


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MMsINC code: MMs01458842

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₃

SMILES:

Clc1ccc(cc1)C1(NC(=O)N(Cc2ccccc2OCC)C1=O)CC

InChI:

InChI=1/C20H21ClN2O3/c1-3-20(15-9-11-16(21)12-10-15)18(24)23(19(25)22-20)13-14-7-5-6-8-17(14)26-4-2/h5-12H,3-4,13H2,1-2H3,(H,22,25)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4233 kcal/mol

Physical Properties
Molecular Weight: 372.852 g/mol	logS: -5.21115	SlogP: 4.6739	Reactive groups: 0

Topological Properties
Globularity: 0.300749	Sterimol/B1: 2.13647	Sterimol/B2: 3.94671	Sterimol/B3: 5.3828
Sterimol/B4: 9.48314	Sterimol/L: 13.0631

Surface and Volume Properties
Accessible surface: 592.791	Positive charged surface: 338.589	Negative charged surface: 254.202	Volume: 346.625
Hydrophobic surface: 493.687	Hydrophilic surface: 99.104

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.