MMsINC Database Search


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MMsINC code: MMs01271797

Type: Neutral
Formula: C₂₂H₂₃ClN₂O

SMILES:

Clc1cc(N2CCN(CC2)Cc2c3c(ccc2O)cccc3)c(cc1)C

InChI:

InChI=1/C22H23ClN2O/c1-16-6-8-18(23)14-21(16)25-12-10-24(11-13-25)15-20-19-5-3-2-4-17(19)7-9-22(20)26/h2-9,14,26H,10-13,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.69 kcal/mol

Physical Properties
Molecular Weight: 366.892 g/mol	logS: -5.53761	SlogP: 5.09582	Reactive groups: 0

Topological Properties
Globularity: 0.136661	Sterimol/B1: 3.04345	Sterimol/B2: 3.25067	Sterimol/B3: 6.16733
Sterimol/B4: 6.93116	Sterimol/L: 15.5124

Surface and Volume Properties
Accessible surface: 611.927	Positive charged surface: 358.74	Negative charged surface: 246.656	Volume: 356.25
Hydrophobic surface: 556.127	Hydrophilic surface: 55.8

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01271798
ENAMINE-ZINC02645400