MMsINC Database Search


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MMsINC code: MMs00661118

Type: Neutral
Formula: C₂₃H₁₉ClN₂O₃

SMILES:

Clc1cc2c(N(Cc3ccc(cc3)C)C(=O)C2(O)CC(=O)c2cccnc2)cc1

InChI:

InChI=1/C23H19ClN2O3/c1-15-4-6-16(7-5-15)14-26-20-9-8-18(24)11-19(20)23(29,22(26)28)12-21(27)17-3-2-10-25-13-17/h2-11,13,29H,12,14H2,1H3/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.224 kcal/mol

Physical Properties
Molecular Weight: 406.869 g/mol	logS: -5.09998	SlogP: 4.62872	Reactive groups: 0

Topological Properties
Globularity: 0.0649445	Sterimol/B1: 2.83697	Sterimol/B2: 2.86241	Sterimol/B3: 4.96462
Sterimol/B4: 9.90575	Sterimol/L: 18.2751

Surface and Volume Properties
Accessible surface: 656.139	Positive charged surface: 364.045	Negative charged surface: 292.094	Volume: 374
Hydrophobic surface: 565.741	Hydrophilic surface: 90.398

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.