MMsINC Database Search


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MMsINC code: MMs01912083

Type: Neutral
Formula: C₂₀H₂₂N₂O

SMILES:

O(C)c1ccc(cc1)\C=C\c1nc2c(n1CCCC)cccc2

InChI:

InChI=1/C20H22N2O/c1-3-4-15-22-19-8-6-5-7-18(19)21-20(22)14-11-16-9-12-17(23-2)13-10-16/h5-14H,3-4,15H2,1-2H3/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8316 kcal/mol

Physical Properties
Molecular Weight: 306.409 g/mol	logS: -4.87227	SlogP: 5.2818	Reactive groups: 0

Topological Properties
Globularity: 0.0318326	Sterimol/B1: 2.15979	Sterimol/B2: 2.5193	Sterimol/B3: 4.14618
Sterimol/B4: 10.0838	Sterimol/L: 17.769

Surface and Volume Properties
Accessible surface: 605.913	Positive charged surface: 396.089	Negative charged surface: 209.824	Volume: 324.25
Hydrophobic surface: 552.501	Hydrophilic surface: 53.412

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.