MMsINC Database Search


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MMsINC code: MMs03059080

Type: Neutral
Formula: C₂₃H₂₃ClN₂O

SMILES:

Clc1cc(ccc1)C(N1CCNCC1)c1cc(Oc2ccccc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.762 kcal/mol

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

Topological Properties
Globularity: 0.135923	Sterimol/B1: 2.8259	Sterimol/B2: 4.97142	Sterimol/B3: 6.04831
Sterimol/B4: 6.63938	Sterimol/L: 16.1448

Surface and Volume Properties
Accessible surface: 641.885	Positive charged surface: 386.527	Negative charged surface: 255.358	Volume: 369
Hydrophobic surface: 610.077	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

MMs03059081
PUBCHEM-ZINC03727188