MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03060168

Type: Neutral
Formula: C₂₀H₂₅ClN₂O

SMILES:

Clc1cc(C(N2CCNCC2)c2cc(ccc2C)C)c(OC)cc1

InChI:

InChI=1/C20H25ClN2O/c1-14-4-5-15(2)17(12-14)20(23-10-8-22-9-11-23)18-13-16(21)6-7-19(18)24-3/h4-7,12-13,20,22H,8-11H2,1-3H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.89 kcal/mol

Physical Properties
Molecular Weight: 344.886 g/mol	logS: -4.67252	SlogP: 4.05554	Reactive groups: 0

Topological Properties
Globularity: 0.488274	Sterimol/B1: 3.38598	Sterimol/B2: 4.73475	Sterimol/B3: 6.02301
Sterimol/B4: 7.31242	Sterimol/L: 12.1322

Surface and Volume Properties
Accessible surface: 582.324	Positive charged surface: 396.167	Negative charged surface: 186.158	Volume: 340.125
Hydrophobic surface: 548.34	Hydrophilic surface: 33.984

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs03060169
PUBCHEM-ZINC03729135