MMsINC Database Search


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MMsINC code: MMs00064392

Type: Neutral
Formula: C₁₈H₂₃ClN₂O₂

SMILES:

Clc1cc(NC(=O)C2CC(=O)N(C2)C2CCCCC2)c(cc1)C

InChI:

InChI=1/C18H23ClN2O2/c1-12-7-8-14(19)10-16(12)20-18(23)13-9-17(22)21(11-13)15-5-3-2-4-6-15/h7-8,10,13,15H,2-6,9,11H2,1H3,(H,20,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0839 kcal/mol

Physical Properties
Molecular Weight: 334.847 g/mol	logS: -3.80669	SlogP: 3.76812	Reactive groups: 0

Topological Properties
Globularity: 0.0983496	Sterimol/B1: 2.45507	Sterimol/B2: 3.50652	Sterimol/B3: 5.43071
Sterimol/B4: 7.05747	Sterimol/L: 15.6016

Surface and Volume Properties
Accessible surface: 580.725	Positive charged surface: 367.637	Negative charged surface: 213.088	Volume: 322.25
Hydrophobic surface: 532.1	Hydrophilic surface: 48.625

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.