MMsINC Database Search


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MMsINC code: MMs02193768

Type: Neutral
Formula: C₂₀H₂₀N₂O

SMILES:

O=C1N(CCCCc2c1n(c1c2cccc1)-c1ccccc1)C

InChI:

InChI=1/C20H20N2O/c1-21-14-8-7-12-17-16-11-5-6-13-18(16)22(19(17)20(21)23)15-9-3-2-4-10-15/h2-6,9-11,13H,7-8,12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3483 kcal/mol

Physical Properties
Molecular Weight: 304.393 g/mol	logS: -4.17312	SlogP: 4.03877	Reactive groups: 0

Topological Properties
Globularity: 0.120674	Sterimol/B1: 1.97748	Sterimol/B2: 3.06238	Sterimol/B3: 3.57589
Sterimol/B4: 10.1152	Sterimol/L: 12.1969

Surface and Volume Properties
Accessible surface: 524.549	Positive charged surface: 348.991	Negative charged surface: 170.887	Volume: 306.375
Hydrophobic surface: 506.911	Hydrophilic surface: 17.638

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.