MMsINC Database Search


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MMsINC code: MMs03533045

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₂

SMILES:

Clc1ccc(cc1)C(N1CCC(CC1)C(O)=O)c1ncccc1

InChI:

InChI=1/C18H19ClN2O2/c19-15-6-4-13(5-7-15)17(16-3-1-2-10-20-16)21-11-8-14(9-12-21)18(22)23/h1-7,10,14,17H,8-9,11-12H2,(H,22,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0203 kcal/mol

Physical Properties
Molecular Weight: 330.815 g/mol	logS: -2.958	SlogP: 3.7165	Reactive groups: 0

Topological Properties
Globularity: 0.158803	Sterimol/B1: 2.94245	Sterimol/B2: 3.14812	Sterimol/B3: 4.40184
Sterimol/B4: 9.8333	Sterimol/L: 13.4492

Surface and Volume Properties
Accessible surface: 562.493	Positive charged surface: 337.178	Negative charged surface: 225.314	Volume: 309.375
Hydrophobic surface: 470.267	Hydrophilic surface: 92.226

Pharmacophoric Properties
Hydrogen bond donors: 2	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.