MMsINC Database Search


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MMsINC code: MMs00390070

Type: Neutral
Formula: C₂₃H₁₉ClN₂O₂

SMILES:

Clc1ccc(NC(=O)c2ccc(cc2)C(C)C)cc1-c1oc2c(n1)cccc2

InChI:

InChI=1/C23H19ClN2O2/c1-14(2)15-7-9-16(10-8-15)22(27)25-17-11-12-19(24)18(13-17)23-26-20-5-3-4-6-21(20)28-23/h3-14H,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.604 kcal/mol

Physical Properties
Molecular Weight: 390.87 g/mol	logS: -8.90919	SlogP: 6.5239	Reactive groups: 0

Topological Properties
Globularity: 0.0207631	Sterimol/B1: 2.02979	Sterimol/B2: 4.14039	Sterimol/B3: 4.59719
Sterimol/B4: 7.82224	Sterimol/L: 20.2666

Surface and Volume Properties
Accessible surface: 668.373	Positive charged surface: 367.44	Negative charged surface: 300.933	Volume: 366.5
Hydrophobic surface: 560.258	Hydrophilic surface: 108.115

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.