MMsINC Database Search


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MMsINC code: MMs01152832

Type: Neutral
Formula: C₂₂H₂₃ClN₂O

SMILES:

Clc1ccc(cc1)-c1n(c(C)c(c1)C(=O)NCCC)-c1ccc(cc1)C

InChI:

InChI=1/C22H23ClN2O/c1-4-13-24-22(26)20-14-21(17-7-9-18(23)10-8-17)25(16(20)3)19-11-5-15(2)6-12-19/h5-12,14H,4,13H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9587 kcal/mol

Physical Properties
Molecular Weight: 366.892 g/mol	logS: -6.13786	SlogP: 5.55434	Reactive groups: 0

Topological Properties
Globularity: 0.0355637	Sterimol/B1: 3.32629	Sterimol/B2: 3.56464	Sterimol/B3: 4.65136
Sterimol/B4: 7.94579	Sterimol/L: 18.126

Surface and Volume Properties
Accessible surface: 652.083	Positive charged surface: 376.673	Negative charged surface: 275.409	Volume: 365.125
Hydrophobic surface: 583.143	Hydrophilic surface: 68.94

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.