MMsINC Database Search


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MMsINC code: MMs01833353

Type: Neutral
Formula: C₂₀H₂₀N₂O

SMILES:

O=C(CN1CCCc2c1cccc2)c1c2c([nH]c1C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.612 kcal/mol

Physical Properties
Molecular Weight: 304.393 g/mol	logS: -4.40047	SlogP: 4.11179	Reactive groups: 0

Topological Properties
Globularity: 0.0356185	Sterimol/B1: 2.25557	Sterimol/B2: 2.42105	Sterimol/B3: 3.66121
Sterimol/B4: 7.55038	Sterimol/L: 16.2847

Surface and Volume Properties
Accessible surface: 546.409	Positive charged surface: 325.245	Negative charged surface: 215.318	Volume: 304.875
Hydrophobic surface: 487.288	Hydrophilic surface: 59.121

Pharmacophoric Properties
Hydrogen bond donors: 1	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.