MMsINC Database Search


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MMsINC code: MMs01152859

Type: Neutral
Formula: C₂₁H₂₁ClN₂O

SMILES:

Clc1ccccc1-n1c(cc(C(=O)NCCC)c1C)-c1ccccc1

InChI:

InChI=1/C21H21ClN2O/c1-3-13-23-21(25)17-14-20(16-9-5-4-6-10-16)24(15(17)2)19-12-8-7-11-18(19)22/h4-12,14H,3,13H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1061 kcal/mol

Physical Properties
Molecular Weight: 352.865 g/mol	logS: -5.66394	SlogP: 5.24592	Reactive groups: 0

Topological Properties
Globularity: 0.0476785	Sterimol/B1: 3.53611	Sterimol/B2: 4.83349	Sterimol/B3: 5.23623
Sterimol/B4: 6.31082	Sterimol/L: 16.8996

Surface and Volume Properties
Accessible surface: 616.478	Positive charged surface: 352.09	Negative charged surface: 264.388	Volume: 347
Hydrophobic surface: 549.906	Hydrophilic surface: 66.572

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.