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MMsINC code: MMs03059076

Type: Neutral
Formula: C₂₃H₂₃ClN₂O

SMILES:

Clc1ccc(cc1)C(N1CCNCC1)c1cc(Oc2ccccc2)ccc1

InChI:

InChI=1/C23H23ClN2O/c24-20-11-9-18(10-12-20)23(26-15-13-25-14-16-26)19-5-4-8-22(17-19)27-21-6-2-1-3-7-21/h1-12,17,23,25H,13-16H2/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.191 kcal/mol

Physical Properties
Molecular Weight: 378.903 g/mol	logS: -5.45701	SlogP: 5.2224	Reactive groups: 0

Topological Properties
Globularity: 0.133071	Sterimol/B1: 2.75798	Sterimol/B2: 5.05355	Sterimol/B3: 6.08795
Sterimol/B4: 7.58904	Sterimol/L: 16.1606

Surface and Volume Properties
Accessible surface: 640.471	Positive charged surface: 385.845	Negative charged surface: 254.626	Volume: 371.375
Hydrophobic surface: 608.663	Hydrophilic surface: 31.808

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs03059077
PUBCHEM-ZINC03727186