MMsINC Database Search


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MMsINC code: MMs00058896

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.023 kcal/mol

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

Topological Properties
Globularity: 0.0461817	Sterimol/B1: 3.06308	Sterimol/B2: 3.25173	Sterimol/B3: 4.82571
Sterimol/B4: 7.47215	Sterimol/L: 14.317

Surface and Volume Properties
Accessible surface: 549.602	Positive charged surface: 345.135	Negative charged surface: 200.276	Volume: 306.75
Hydrophobic surface: 473.067	Hydrophilic surface: 76.535

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.