MMsINC Database Search


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MMsINC code: MMs00239041

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₂

SMILES:

Clc1ccc(cc1)Cn1c2c(n(cc2)C)cc1C(OCC)=O

InChI:

InChI=1/C17H17ClN2O2/c1-3-22-17(21)16-10-15-14(8-9-19(15)2)20(16)11-12-4-6-13(18)7-5-12/h4-10H,3,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2152 kcal/mol

Physical Properties
Molecular Weight: 316.788 g/mol	logS: -3.23887	SlogP: 4.4838	Reactive groups: 0

Topological Properties
Globularity: 0.11476	Sterimol/B1: 3.14075	Sterimol/B2: 3.14215	Sterimol/B3: 4.85177
Sterimol/B4: 8.43434	Sterimol/L: 13.9675

Surface and Volume Properties
Accessible surface: 537.585	Positive charged surface: 304.186	Negative charged surface: 233.398	Volume: 300
Hydrophobic surface: 445.787	Hydrophilic surface: 91.798

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

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Ions/Tautomers related molecules: no related molecules available.