MMsINC Database Search


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MMsINC code: MMs03429215

Type: Neutral
Formula: C₁₆H₂₀N₂O

SMILES:

O=C1NC(C)=C(CC)C(Cc2cc(ccc2)C)=C1N

InChI:

InChI=1/C16H20N2O/c1-4-13-11(3)18-16(19)15(17)14(13)9-12-7-5-6-10(2)8-12/h5-8H,4,9,17H2,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0769 kcal/mol

Physical Properties
Molecular Weight: 256.349 g/mol	logS: -3.59846	SlogP: 2.56409	Reactive groups: 0

Topological Properties
Globularity: 0.177127	Sterimol/B1: 2.51216	Sterimol/B2: 2.98211	Sterimol/B3: 5.31811
Sterimol/B4: 7.5075	Sterimol/L: 12.9515

Surface and Volume Properties
Accessible surface: 486.156	Positive charged surface: 302.92	Negative charged surface: 183.236	Volume: 265
Hydrophobic surface: 358.424	Hydrophilic surface: 127.732

Pharmacophoric Properties
Hydrogen bond donors: 2	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.