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MMsINC code: MMs02826690

Type: Neutral
Formula: C₂₁H₂₄N₂O

SMILES:

O(Cc1ccccc1)c1cc2c([nH]cc2CC2CCNCC2)cc1

InChI:

InChI=1/C21H24N2O/c1-2-4-17(5-3-1)15-24-19-6-7-21-20(13-19)18(14-23-21)12-16-8-10-22-11-9-16/h1-7,13-14,16,22-23H,8-12,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7114 kcal/mol

Physical Properties
Molecular Weight: 320.436 g/mol	logS: -3.92374	SlogP: 4.55537	Reactive groups: 0

Topological Properties
Globularity: 0.0690718	Sterimol/B1: 3.17949	Sterimol/B2: 3.49191	Sterimol/B3: 3.80103
Sterimol/B4: 7.89752	Sterimol/L: 16.6007

Surface and Volume Properties
Accessible surface: 610.393	Positive charged surface: 414.988	Negative charged surface: 191.406	Volume: 334.75
Hydrophobic surface: 529.739	Hydrophilic surface: 80.654

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02826691
PUBCHEM-ZINC01852831