MMsINC Database Search


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MMsINC code: MMs00108951

Type: Neutral
Formula: C₂₁H₂₀N₂O

SMILES:

O=C(N1CCN(CC1)c1ccccc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C21H20N2O/c24-21(19-11-10-17-6-4-5-7-18(17)16-19)23-14-12-22(13-15-23)20-8-2-1-3-9-20/h1-11,16H,12-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.445 kcal/mol

Physical Properties
Molecular Weight: 316.404 g/mol	logS: -5.17349	SlogP: 3.8022	Reactive groups: 0

Topological Properties
Globularity: 0.0781522	Sterimol/B1: 2.89027	Sterimol/B2: 3.33056	Sterimol/B3: 4.4844
Sterimol/B4: 6.76221	Sterimol/L: 17.1399

Surface and Volume Properties
Accessible surface: 573.235	Positive charged surface: 343.192	Negative charged surface: 219.025	Volume: 319.5
Hydrophobic surface: 528.274	Hydrophilic surface: 44.961

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.