MMsINC Database Search


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MMsINC code: MMs01653104

Type: Neutral
Formula: C₁₇H₁₇ClN₂O

SMILES:

Clc1ccccc1NC(=O)CN1CCCc2c1cccc2

InChI:

InChI=1/C17H17ClN2O/c18-14-8-2-3-9-15(14)19-17(21)12-20-11-5-7-13-6-1-4-10-16(13)20/h1-4,6,8-10H,5,7,11-12H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.876 kcal/mol

Physical Properties
Molecular Weight: 300.789 g/mol	logS: -4.42865	SlogP: 3.73127	Reactive groups: 0

Topological Properties
Globularity: 0.0582589	Sterimol/B1: 3.23031	Sterimol/B2: 3.25666	Sterimol/B3: 4.75492
Sterimol/B4: 6.43632	Sterimol/L: 15.9943

Surface and Volume Properties
Accessible surface: 531.231	Positive charged surface: 302.23	Negative charged surface: 229.002	Volume: 283
Hydrophobic surface: 492.227	Hydrophilic surface: 39.004

Pharmacophoric Properties
Hydrogen bond donors: 1	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.