MMsINC Database Search


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MMsINC code: MMs01458044

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₂

SMILES:

Clc1ccccc1C1(NC(=O)N(Cc2ccccc2C)C1=O)C

InChI:

InChI=1/C18H17ClN2O2/c1-12-7-3-4-8-13(12)11-21-16(22)18(2,20-17(21)23)14-9-5-6-10-15(14)19/h3-10H,11H2,1-2H3,(H,20,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6376 kcal/mol

Physical Properties
Molecular Weight: 328.799 g/mol	logS: -5.10571	SlogP: 4.19352	Reactive groups: 0

Topological Properties
Globularity: 0.106561	Sterimol/B1: 2.14469	Sterimol/B2: 3.58826	Sterimol/B3: 4.48673
Sterimol/B4: 6.89633	Sterimol/L: 15.3181

Surface and Volume Properties
Accessible surface: 524.616	Positive charged surface: 280.829	Negative charged surface: 243.787	Volume: 300.125
Hydrophobic surface: 445.185	Hydrophilic surface: 79.431

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.