MMsINC Database Search


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MMsINC code: MMs00101549

Type: Neutral
Formula: C₁₈H₂₃ClN₂O₂

SMILES:

Clc1cccc(N2CC(CC2=O)C(=O)NC2CCCCC2)c1C

InChI:

InChI=1/C18H23ClN2O2/c1-12-15(19)8-5-9-16(12)21-11-13(10-17(21)22)18(23)20-14-6-3-2-4-7-14/h5,8-9,13-14H,2-4,6-7,10-11H2,1H3,(H,20,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3534 kcal/mol

Physical Properties
Molecular Weight: 334.847 g/mol	logS: -3.80669	SlogP: 3.45022	Reactive groups: 0

Topological Properties
Globularity: 0.0676236	Sterimol/B1: 3.18429	Sterimol/B2: 3.24349	Sterimol/B3: 4.36513
Sterimol/B4: 6.6462	Sterimol/L: 17.6761

Surface and Volume Properties
Accessible surface: 575.698	Positive charged surface: 360.299	Negative charged surface: 215.399	Volume: 320
Hydrophobic surface: 516.433	Hydrophilic surface: 59.265

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.