MMsINC Database Search


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MMsINC code: MMs01758580

Type: Neutral
Formula: C₂₂H₂₁ClN₂O

SMILES:

Clc1cc(NCC(O)Cn2c3c(c4c2cccc4)cccc3)ccc1C

InChI:

InChI=1/C22H21ClN2O/c1-15-10-11-16(12-20(15)23)24-13-17(26)14-25-21-8-4-2-6-18(21)19-7-3-5-9-22(19)25/h2-12,17,24,26H,13-14H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7217 kcal/mol

Physical Properties
Molecular Weight: 364.876 g/mol	logS: -5.69849	SlogP: 5.49572	Reactive groups: 0

Topological Properties
Globularity: 0.0500845	Sterimol/B1: 4.21658	Sterimol/B2: 4.51301	Sterimol/B3: 5.94874
Sterimol/B4: 5.96339	Sterimol/L: 17.8087

Surface and Volume Properties
Accessible surface: 633.694	Positive charged surface: 332.586	Negative charged surface: 290.049	Volume: 356.5
Hydrophobic surface: 588.903	Hydrophilic surface: 44.791

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.