MMsINC Database Search


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MMsINC code: MMs03429101

Type: Neutral
Formula: C₂₂H₃₂N₂O₂

SMILES:

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

InChI:

InChI=1/C22H32N2O2/c1-8-19-17(5)23-22(25)21(24(6)16(4)13-26-7)20(19)12-18-10-14(2)9-15(3)11-18/h9-11,16H,8,12-13H2,1-7H3,(H,23,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.981 kcal/mol

Physical Properties
Molecular Weight: 356.51 g/mol	logS: -4.74876	SlogP: 3.88051	Reactive groups: 0

Topological Properties
Globularity: 0.198233	Sterimol/B1: 2.32622	Sterimol/B2: 3.51994	Sterimol/B3: 5.72917
Sterimol/B4: 9.31329	Sterimol/L: 14.6524

Surface and Volume Properties
Accessible surface: 620.974	Positive charged surface: 447.464	Negative charged surface: 173.51	Volume: 380.75
Hydrophobic surface: 529.519	Hydrophilic surface: 91.455

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.