MMsINC Database Search


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MMsINC code: MMs00613683

Type: Neutral
Formula: C₂₁H₂₀N₂O

SMILES:

O=C(N1CCCC1)c1c2c(nc(-c3ccccc3)c1C)cccc2

InChI:

InChI=1/C21H20N2O/c1-15-19(21(24)23-13-7-8-14-23)17-11-5-6-12-18(17)22-20(15)16-9-3-2-4-10-16/h2-6,9-12H,7-8,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3637 kcal/mol

Physical Properties
Molecular Weight: 316.404 g/mol	logS: -5.12159	SlogP: 4.44622	Reactive groups: 0

Topological Properties
Globularity: 0.0939055	Sterimol/B1: 3.11547	Sterimol/B2: 3.19315	Sterimol/B3: 4.91328
Sterimol/B4: 8.63174	Sterimol/L: 14.5871

Surface and Volume Properties
Accessible surface: 559.705	Positive charged surface: 341.162	Negative charged surface: 213.763	Volume: 319.875
Hydrophobic surface: 517.255	Hydrophilic surface: 42.45

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.