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MMsINC code: MMs03042782

Type: Neutral
Formula: C₂₅H₂₅ClN₂O

SMILES:

Clc1ccc(cc1)-c1[nH]c2c(cc(OCc3ccccc3)cc2)c1CCCCN

InChI:

InChI=1/C25H25ClN2O/c26-20-11-9-19(10-12-20)25-22(8-4-5-15-27)23-16-21(13-14-24(23)28-25)29-17-18-6-2-1-3-7-18/h1-3,6-7,9-14,16,28H,4-5,8,15,17,27H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4487 kcal/mol

Physical Properties
Molecular Weight: 404.941 g/mol	logS: -6.75246	SlogP: 6.61507	Reactive groups: 0

Topological Properties
Globularity: 0.0548448	Sterimol/B1: 3.45349	Sterimol/B2: 3.86678	Sterimol/B3: 5.9719
Sterimol/B4: 6.75825	Sterimol/L: 20.7586

Surface and Volume Properties
Accessible surface: 731.95	Positive charged surface: 423.823	Negative charged surface: 303.848	Volume: 402.125
Hydrophobic surface: 631.938	Hydrophilic surface: 100.012

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03042783
PUBCHEM-ZINC03688821