MMsINC Database Search


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MMsINC code: MMs03513688

Type: Neutral
Formula: C₁₇H₁₈ClNO₂

SMILES:

Clc1cc(ccc1)CCNC(=O)c1ccc(OCC)cc1

InChI:

InChI=1/C17H18ClNO2/c1-2-21-16-8-6-14(7-9-16)17(20)19-11-10-13-4-3-5-15(18)12-13/h3-9,12H,2,10-11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.591 kcal/mol

Physical Properties
Molecular Weight: 303.789 g/mol	logS: -4.47226	SlogP: 3.71117	Reactive groups: 0

Topological Properties
Globularity: 0.035161	Sterimol/B1: 2.52204	Sterimol/B2: 3.69803	Sterimol/B3: 4.66404
Sterimol/B4: 5.63231	Sterimol/L: 19.2699

Surface and Volume Properties
Accessible surface: 585.232	Positive charged surface: 325.723	Negative charged surface: 259.509	Volume: 297.75
Hydrophobic surface: 510.905	Hydrophilic surface: 74.327

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.