MMsINC Database Search


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MMsINC code: MMs00066244

Type: Neutral
Formula: C₂₀H₂₄N₂O

SMILES:

O=C(N1c2c(cccc2)C(Nc2ccccc2)CC1C)CCC

InChI:

InChI=1/C20H24N2O/c1-3-9-20(23)22-15(2)14-18(17-12-7-8-13-19(17)22)21-16-10-5-4-6-11-16/h4-8,10-13,15,18,21H,3,9,14H2,1-2H3/t15-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.799 kcal/mol

Physical Properties
Molecular Weight: 308.425 g/mol	logS: -4.44751	SlogP: 4.8606	Reactive groups: 0

Topological Properties
Globularity: 0.0535476	Sterimol/B1: 3.6613	Sterimol/B2: 3.84619	Sterimol/B3: 4.15168
Sterimol/B4: 6.38328	Sterimol/L: 17.552

Surface and Volume Properties
Accessible surface: 566.355	Positive charged surface: 360.101	Negative charged surface: 206.254	Volume: 315.875
Hydrophobic surface: 492.306	Hydrophilic surface: 74.049

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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: no related molecules available.