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MMsINC code: MMs00839192

Type: Neutral
Formula: C₂₁H₂₄N₂O

SMILES:

O=C(N1CCN(CC1)C\C=C\c1ccccc1)c1cc(ccc1)C

InChI:

InChI=1/C21H24N2O/c1-18-7-5-11-20(17-18)21(24)23-15-13-22(14-16-23)12-6-10-19-8-3-2-4-9-19/h2-11,17H,12-16H2,1H3/b10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.259 kcal/mol

Physical Properties
Molecular Weight: 320.436 g/mol	logS: -4.21939	SlogP: 3.46622	Reactive groups: 0

Topological Properties
Globularity: 0.0451343	Sterimol/B1: 2.21649	Sterimol/B2: 2.40459	Sterimol/B3: 4.96786
Sterimol/B4: 6.96803	Sterimol/L: 19.1632

Surface and Volume Properties
Accessible surface: 619.013	Positive charged surface: 394.877	Negative charged surface: 224.136	Volume: 336.625
Hydrophobic surface: 566.694	Hydrophilic surface: 52.319

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00839193
CHEMDIV-ZINC00204727