MMsINC Database Search


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MMsINC code: MMs02191799

Type: Neutral
Formula: C₂₀H₁₇ClN₂O

SMILES:

Clc1cc(NC(=O)c2ccc(cc2)-c2ncc(cc2)CC)ccc1

InChI:

InChI=1/C20H17ClN2O/c1-2-14-6-11-19(22-13-14)15-7-9-16(10-8-15)20(24)23-18-5-3-4-17(21)12-18/h3-13H,2H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1926 kcal/mol

Physical Properties
Molecular Weight: 336.822 g/mol	logS: -5.90189	SlogP: 5.21667	Reactive groups: 0

Topological Properties
Globularity: 0.0136991	Sterimol/B1: 2.21187	Sterimol/B2: 3.4615	Sterimol/B3: 3.96057
Sterimol/B4: 4.74858	Sterimol/L: 20.5629

Surface and Volume Properties
Accessible surface: 603.332	Positive charged surface: 313.364	Negative charged surface: 284.399	Volume: 322.125
Hydrophobic surface: 527.83	Hydrophilic surface: 75.502

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.