MMsINC Database Search


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MMsINC code: MMs03158594

Type: Neutral
Formula: C₁₈H₁₇ClN₂O

SMILES:

Clc1ccc(cc1)CCNC(=O)c1[nH]c2c(cc(cc2)C)c1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2484 kcal/mol

Physical Properties
Molecular Weight: 312.8 g/mol	logS: -5.01141	SlogP: 4.10219	Reactive groups: 0

Topological Properties
Globularity: 0.029304	Sterimol/B1: 3.61681	Sterimol/B2: 3.61982	Sterimol/B3: 3.62889
Sterimol/B4: 4.57602	Sterimol/L: 20.5552

Surface and Volume Properties
Accessible surface: 585.513	Positive charged surface: 299.875	Negative charged surface: 280.01	Volume: 302.375
Hydrophobic surface: 514	Hydrophilic surface: 71.513

Pharmacophoric Properties
Hydrogen bond donors: 2	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.