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MMsINC code: MMs02166515

Type: Neutral
Formula: C₂₂H₂₃ClN₂O₂

SMILES:

Clc1cc2C=C(COc2cc1)C(=O)NC1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C22H23ClN2O2/c23-19-6-7-21-17(13-19)12-18(15-27-21)22(26)24-20-8-10-25(11-9-20)14-16-4-2-1-3-5-16/h1-7,12-13,20H,8-11,14-15H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1241 kcal/mol

Physical Properties
Molecular Weight: 382.891 g/mol	logS: -5.1981	SlogP: 4.163	Reactive groups: 0

Topological Properties
Globularity: 0.0648734	Sterimol/B1: 2.36784	Sterimol/B2: 3.36821	Sterimol/B3: 4.52258
Sterimol/B4: 6.91847	Sterimol/L: 20.2894

Surface and Volume Properties
Accessible surface: 661.387	Positive charged surface: 393.396	Negative charged surface: 267.99	Volume: 367.5
Hydrophobic surface: 597.76	Hydrophilic surface: 63.627

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs02166516
MAYBRIDGE-ZINC04324325