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MMsINC code: MMs02854753

Type: Neutral
Formula: C₂₁H₂₄N₂O

SMILES:

O(CCN1CCCC1)c1ccc(cc1)-c1[nH]c2c(cccc2)c1C

InChI:

InChI=1/C21H24N2O/c1-16-19-6-2-3-7-20(19)22-21(16)17-8-10-18(11-9-17)24-15-14-23-12-4-5-13-23/h2-3,6-11,22H,4-5,12-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5931 kcal/mol

Physical Properties
Molecular Weight: 320.436 g/mol	logS: -4.73108	SlogP: 4.61792	Reactive groups: 0

Topological Properties
Globularity: 0.0370162	Sterimol/B1: 2.01546	Sterimol/B2: 3.81033	Sterimol/B3: 3.81628
Sterimol/B4: 6.84579	Sterimol/L: 19.8173

Surface and Volume Properties
Accessible surface: 617.972	Positive charged surface: 422.556	Negative charged surface: 190.014	Volume: 335.375
Hydrophobic surface: 588.837	Hydrophilic surface: 29.135

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02854754
PUBCHEM-ZINC02019100