MMsINC Database Search


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MMsINC code: MMs00058895

Type: Neutral
Formula: C₂₀H₂₀N₂O

SMILES:

OC1CCCc2c1nc1c(cccc1)c2NCc1ccccc1

InChI:

InChI=1/C20H20N2O/c23-18-12-6-10-16-19(21-13-14-7-2-1-3-8-14)15-9-4-5-11-17(15)22-20(16)18/h1-5,7-9,11,18,23H,6,10,12-13H2,(H,21,22)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.226 kcal/mol

Physical Properties
Molecular Weight: 304.393 g/mol	logS: -4.04913	SlogP: 4.57847	Reactive groups: 0

Topological Properties
Globularity: 0.039637	Sterimol/B1: 2.93733	Sterimol/B2: 3.11057	Sterimol/B3: 4.75639
Sterimol/B4: 7.58611	Sterimol/L: 14.773

Surface and Volume Properties
Accessible surface: 542.775	Positive charged surface: 342.205	Negative charged surface: 196.493	Volume: 307.375
Hydrophobic surface: 467.017	Hydrophilic surface: 75.758

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

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.