MMsINC Database Search


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MMsINC code: MMs00467798

Type: Neutral
Formula: C₂₀H₂₄N₂O

SMILES:

O=C(NC(CCc1ccccc1)C)C1NCc2c(C1)cccc2

InChI:

InChI=1/C20H24N2O/c1-15(11-12-16-7-3-2-4-8-16)22-20(23)19-13-17-9-5-6-10-18(17)14-21-19/h2-10,15,19,21H,11-14H2,1H3,(H,22,23)/t15-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3173 kcal/mol

Physical Properties
Molecular Weight: 308.425 g/mol	logS: -3.84017	SlogP: 3.10474	Reactive groups: 0

Topological Properties
Globularity: 0.0914829	Sterimol/B1: 2.15775	Sterimol/B2: 3.15158	Sterimol/B3: 5.1867
Sterimol/B4: 7.9315	Sterimol/L: 18.0346

Surface and Volume Properties
Accessible surface: 606.036	Positive charged surface: 382.627	Negative charged surface: 223.41	Volume: 326.125
Hydrophobic surface: 524.449	Hydrophilic surface: 81.587

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.