MMsINC Database Search


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MMsINC code: MMs00661240

Type: Neutral
Formula: C₂₃H₁₉ClN₂O₃

SMILES:

Clc1cc2c(N(Cc3ccc(cc3)C)C(=O)C2(O)CC(=O)c2ncccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.091 kcal/mol

Physical Properties
Molecular Weight: 406.869 g/mol	logS: -5.2529	SlogP: 4.62872	Reactive groups: 0

Topological Properties
Globularity: 0.0639243	Sterimol/B1: 2.85879	Sterimol/B2: 2.88187	Sterimol/B3: 4.934
Sterimol/B4: 9.91074	Sterimol/L: 18.281

Surface and Volume Properties
Accessible surface: 662.025	Positive charged surface: 359.634	Negative charged surface: 302.391	Volume: 373.25
Hydrophobic surface: 574.355	Hydrophilic surface: 87.67

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.