MMsINC Database Search


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MMsINC code: MMs02653486

Type: Neutral
Formula: C₁₉H₂₅ClN₂O

SMILES:

Clc1cc(ccc1)Cn1cccc1CN(C(C(C)C)C)C(=O)C

InChI:

InChI=1/C19H25ClN2O/c1-14(2)15(3)22(16(4)23)13-19-9-6-10-21(19)12-17-7-5-8-18(20)11-17/h5-11,14-15H,12-13H2,1-4H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9043 kcal/mol

Physical Properties
Molecular Weight: 332.875 g/mol	logS: -3.48268	SlogP: 5.1156	Reactive groups: 0

Topological Properties
Globularity: 0.139993	Sterimol/B1: 2.89496	Sterimol/B2: 4.55617	Sterimol/B3: 4.8287
Sterimol/B4: 6.63256	Sterimol/L: 14.2749

Surface and Volume Properties
Accessible surface: 562.348	Positive charged surface: 300.682	Negative charged surface: 261.666	Volume: 339.625
Hydrophobic surface: 456.752	Hydrophilic surface: 105.596

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.