MMsINC Database Search


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MMsINC code: MMs00838892

Type: Neutral
Formula: C₁₆H₁₃ClN₂O

SMILES:

Clc1ccc(cc1)C12N(CCN1)C(=O)c1c2cccc1

InChI:

InChI=1/C16H13ClN2O/c17-12-7-5-11(6-8-12)16-14-4-2-1-3-13(14)15(20)19(16)10-9-18-16/h1-8,18H,9-10H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7347 kcal/mol

Physical Properties
Molecular Weight: 284.746 g/mol	logS: -4.02135	SlogP: 2.9116	Reactive groups: 0

Topological Properties
Globularity: 0.346561	Sterimol/B1: 3.72911	Sterimol/B2: 3.80618	Sterimol/B3: 4.02597
Sterimol/B4: 6.39931	Sterimol/L: 12.8307

Surface and Volume Properties
Accessible surface: 475.697	Positive charged surface: 248.226	Negative charged surface: 227.472	Volume: 258.25
Hydrophobic surface: 420.743	Hydrophilic surface: 54.954

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.