MMsINC Database Search


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MMsINC code: MMs01046742

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₂

SMILES:

Clc1cc2N(CC(Oc2cc1)C)C(=O)Nc1ccc(cc1C)C

InChI:

InChI=1/C18H19ClN2O2/c1-11-4-6-15(12(2)8-11)20-18(22)21-10-13(3)23-17-7-5-14(19)9-16(17)21/h4-9,13H,10H2,1-3H3,(H,20,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1488 kcal/mol

Physical Properties
Molecular Weight: 330.815 g/mol	logS: -5.04117	SlogP: 4.77624	Reactive groups: 0

Topological Properties
Globularity: 0.0338568	Sterimol/B1: 2.89433	Sterimol/B2: 3.35558	Sterimol/B3: 5.80608
Sterimol/B4: 6.36035	Sterimol/L: 15.7159

Surface and Volume Properties
Accessible surface: 576.518	Positive charged surface: 328.03	Negative charged surface: 248.488	Volume: 310.25
Hydrophobic surface: 524.669	Hydrophilic surface: 51.849

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