MMsINC Database Search


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MMsINC code: MMs01374619

Type: Neutral
Formula: C₂₀H₂₀N₂O

SMILES:

O=C(C(N1CCc2c1cccc2)C)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C20H20N2O/c1-13-19(16-8-4-5-9-17(16)21-13)20(23)14(2)22-12-11-15-7-3-6-10-18(15)22/h3-10,14,21H,11-12H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.917 kcal/mol

Physical Properties
Molecular Weight: 304.393 g/mol	logS: -4.52591	SlogP: 4.11019	Reactive groups: 0

Topological Properties
Globularity: 0.0826423	Sterimol/B1: 2.20873	Sterimol/B2: 2.67114	Sterimol/B3: 4.51382
Sterimol/B4: 8.23478	Sterimol/L: 14.7727

Surface and Volume Properties
Accessible surface: 542.616	Positive charged surface: 310.86	Negative charged surface: 226.734	Volume: 308.375
Hydrophobic surface: 470.832	Hydrophilic surface: 71.784

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.