MMsINC Database Search


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MMsINC code: MMs01046805

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₂

SMILES:

Clc1cc2N(CC(Oc2cc1)CC)C(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C18H19ClN2O2/c1-3-15-11-21(16-10-13(19)7-8-17(16)23-15)18(22)20-14-6-4-5-12(2)9-14/h4-10,15H,3,11H2,1-2H3,(H,20,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1814 kcal/mol

Physical Properties
Molecular Weight: 330.815 g/mol	logS: -5.08247	SlogP: 4.85792	Reactive groups: 0

Topological Properties
Globularity: 0.0284668	Sterimol/B1: 2.45406	Sterimol/B2: 2.52401	Sterimol/B3: 3.72824
Sterimol/B4: 10.4752	Sterimol/L: 15.022

Surface and Volume Properties
Accessible surface: 584.889	Positive charged surface: 338.097	Negative charged surface: 246.792	Volume: 311
Hydrophobic surface: 527.473	Hydrophilic surface: 57.416

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.