MMsINC Database Search


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MMsINC code: MMs00852478

Type: Neutral
Formula: C₁₈H₁₇ClN₂O

SMILES:

Clc1ccccc1C(=O)NCCn1c2c(cc1C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1004 kcal/mol

Physical Properties
Molecular Weight: 312.8 g/mol	logS: -4.55694	SlogP: 4.29952	Reactive groups: 0

Topological Properties
Globularity: 0.0690957	Sterimol/B1: 2.24204	Sterimol/B2: 3.84998	Sterimol/B3: 5.11425
Sterimol/B4: 8.31967	Sterimol/L: 16.837

Surface and Volume Properties
Accessible surface: 560.212	Positive charged surface: 289.671	Negative charged surface: 264.977	Volume: 302.5
Hydrophobic surface: 522.359	Hydrophilic surface: 37.853

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.