MMsINC Database Search


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MMsINC code: MMs00601100

Type: Neutral
Formula: C₁₈H₁₉ClN₂O

SMILES:

Clc1ccccc1NC(=O)N(C(C)C1CC1)c1ccccc1

InChI:

InChI=1/C18H19ClN2O/c1-13(14-11-12-14)21(15-7-3-2-4-8-15)18(22)20-17-10-6-5-9-16(17)19/h2-10,13-14H,11-12H2,1H3,(H,20,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.224 kcal/mol

Physical Properties
Molecular Weight: 314.816 g/mol	logS: -4.83627	SlogP: 5.177	Reactive groups: 0

Topological Properties
Globularity: 0.120492	Sterimol/B1: 2.345	Sterimol/B2: 3.94802	Sterimol/B3: 5.20291
Sterimol/B4: 6.67424	Sterimol/L: 14.0069

Surface and Volume Properties
Accessible surface: 553.662	Positive charged surface: 292.384	Negative charged surface: 261.278	Volume: 306.75
Hydrophobic surface: 480.915	Hydrophilic surface: 72.747

Pharmacophoric Properties
Hydrogen bond donors: 1	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.