MMsINC Database Search


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MMsINC code: MMs00278878

Type: Neutral
Formula: C₁₈H₁₇ClN₂O

SMILES:

Clc1ccc(cc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C18H17ClN2O/c1-12(21-18(22)13-6-8-15(19)9-7-13)10-14-11-20-17-5-3-2-4-16(14)17/h2-9,11-12,20H,10H2,1H3,(H,21,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2415 kcal/mol

Physical Properties
Molecular Weight: 312.8 g/mol	logS: -4.71178	SlogP: 4.18227	Reactive groups: 0

Topological Properties
Globularity: 0.177632	Sterimol/B1: 2.07893	Sterimol/B2: 2.63678	Sterimol/B3: 4.32882
Sterimol/B4: 9.81339	Sterimol/L: 13.7042

Surface and Volume Properties
Accessible surface: 526.543	Positive charged surface: 274.378	Negative charged surface: 249.376	Volume: 300.25
Hydrophobic surface: 429.274	Hydrophilic surface: 97.269

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.