MMsINC Database Search


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MMsINC code: MMs03429091

Type: Neutral
Formula: C₂₀H₂₈N₂O

SMILES:

O=C1NC(C)=C(CC)C(Cc2cc(cc(c2)C)C)=C1N(CC)C

InChI:

InChI=1/C20H28N2O/c1-7-17-15(5)21-20(23)19(22(6)8-2)18(17)12-16-10-13(3)9-14(4)11-16/h9-11H,7-8,12H2,1-6H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.41 kcal/mol

Physical Properties
Molecular Weight: 312.457 g/mol	logS: -4.60612	SlogP: 3.86551	Reactive groups: 0

Topological Properties
Globularity: 0.2533	Sterimol/B1: 2.17348	Sterimol/B2: 2.33035	Sterimol/B3: 5.634
Sterimol/B4: 8.69988	Sterimol/L: 11.8029

Surface and Volume Properties
Accessible surface: 557.96	Positive charged surface: 375.227	Negative charged surface: 182.733	Volume: 338.375
Hydrophobic surface: 456.971	Hydrophilic surface: 100.989

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.