MMsINC Database Search


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MMsINC code: MMs00818456

Type: Neutral
Formula: C₂₂H₂₃ClN₂O

SMILES:

Clc1cc(N2CCN(CC2)Cc2c3c(cccc3)c(OC)cc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.714 kcal/mol

Physical Properties
Molecular Weight: 366.892 g/mol	logS: -5.78947	SlogP: 5.0904	Reactive groups: 0

Topological Properties
Globularity: 0.118416	Sterimol/B1: 2.19342	Sterimol/B2: 3.01621	Sterimol/B3: 5.21654
Sterimol/B4: 8.09626	Sterimol/L: 17.084

Surface and Volume Properties
Accessible surface: 627.175	Positive charged surface: 394.252	Negative charged surface: 222.863	Volume: 358.5
Hydrophobic surface: 604.461	Hydrophilic surface: 22.714

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00818457
CHEMBRIDGE-ZINC04981127