MMsINC Database Search


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MMsINC code: MMs01374381

Type: Neutral
Formula: C₂₀H₂₀N₂O

SMILES:

O=C(CN1c2c(CC1C)cccc2)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C20H20N2O/c1-13-11-15-7-3-6-10-18(15)22(13)12-19(23)20-14(2)21-17-9-5-4-8-16(17)20/h3-10,13,21H,11-12H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.468 kcal/mol

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

Topological Properties
Globularity: 0.0934304	Sterimol/B1: 2.05382	Sterimol/B2: 3.12831	Sterimol/B3: 4.3898
Sterimol/B4: 8.86672	Sterimol/L: 13.7299

Surface and Volume Properties
Accessible surface: 551.508	Positive charged surface: 328.689	Negative charged surface: 217.63	Volume: 312.25
Hydrophobic surface: 478.826	Hydrophilic surface: 72.682

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.