MMsINC Database Search


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MMsINC code: MMs02842842

Type: Neutral
Formula: C₂₀H₂₈N₂O

SMILES:

O(C)c1c2c(cccc2)c(cc1)C(N(CC(C)C)CC(C)C)=N

InChI:

InChI=1/C20H28N2O/c1-14(2)12-22(13-15(3)4)20(21)18-10-11-19(23-5)17-9-7-6-8-16(17)18/h6-11,14-15,21H,12-13H2,1-5H3/b21-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3788 kcal/mol

Physical Properties
Molecular Weight: 312.457 g/mol	logS: -5.01554	SlogP: 4.78777	Reactive groups: 0

Topological Properties
Globularity: 0.231342	Sterimol/B1: 2.66058	Sterimol/B2: 2.8392	Sterimol/B3: 6.22602
Sterimol/B4: 7.67289	Sterimol/L: 15.2811

Surface and Volume Properties
Accessible surface: 564.328	Positive charged surface: 404.053	Negative charged surface: 155.46	Volume: 340.5
Hydrophobic surface: 454.2	Hydrophilic surface: 110.128

Pharmacophoric Properties
Hydrogen bond donors: 1	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.