MMsINC Database Search


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MMsINC code: MMs00796510

Type: Neutral
Formula: C₁₈H₂₂N₂O

SMILES:

O=C(NCCN(C)C)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H22N2O/c1-20(2)14-13-19-18(21)17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.219 kcal/mol

Physical Properties
Molecular Weight: 282.387 g/mol	logS: -3.13283	SlogP: 2.4963	Reactive groups: 0

Topological Properties
Globularity: 0.109944	Sterimol/B1: 3.70885	Sterimol/B2: 4.05928	Sterimol/B3: 5.02125
Sterimol/B4: 5.94315	Sterimol/L: 15.3244

Surface and Volume Properties
Accessible surface: 563.39	Positive charged surface: 398.631	Negative charged surface: 164.759	Volume: 300.375
Hydrophobic surface: 529.154	Hydrophilic surface: 34.236

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

MMs00796511
CHEMBRIDGE-ZINC04837189