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MMsINC code: MMs02456717

Type: Neutral
Formula: C₂₀H₂₄N₂O

SMILES:

O(c1ccccc1C(C)C)c1ccccc1\N=C/1\CCN(C\1)C

InChI:

InChI=1/C20H24N2O/c1-15(2)17-8-4-6-10-19(17)23-20-11-7-5-9-18(20)21-16-12-13-22(3)14-16/h4-11,15H,12-14H2,1-3H3/b21-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.309 kcal/mol

Physical Properties
Molecular Weight: 308.425 g/mol	logS: -4.74279	SlogP: 5.0103	Reactive groups: 0

Topological Properties
Globularity: 0.178564	Sterimol/B1: 2.68543	Sterimol/B2: 3.32815	Sterimol/B3: 6.15915
Sterimol/B4: 8.13062	Sterimol/L: 14.2707

Surface and Volume Properties
Accessible surface: 573.288	Positive charged surface: 409.726	Negative charged surface: 163.561	Volume: 328
Hydrophobic surface: 520.642	Hydrophilic surface: 52.646

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02456718
NCID-ZINC05373334