MMsINC Database Search


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MMsINC code: MMs02053676

Type: Neutral
Formula: C₁₇H₂₀N₂O

SMILES:

O=C(N\N=C\1/CC(CC=C/1C)C(C)=C)c1ccccc1

InChI:

InChI=1/C17H20N2O/c1-12(2)15-10-9-13(3)16(11-15)18-19-17(20)14-7-5-4-6-8-14/h4-9,15H,1,10-11H2,2-3H3,(H,19,20)/b18-16+/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9509 kcal/mol

Physical Properties
Molecular Weight: 268.36 g/mol	logS: -4.02796	SlogP: 3.7048	Reactive groups: 0

Topological Properties
Globularity: 0.0498122	Sterimol/B1: 1.9777	Sterimol/B2: 3.13408	Sterimol/B3: 3.96274
Sterimol/B4: 9.05972	Sterimol/L: 14.5658

Surface and Volume Properties
Accessible surface: 542.612	Positive charged surface: 318.005	Negative charged surface: 224.606	Volume: 284.5
Hydrophobic surface: 441.401	Hydrophilic surface: 101.211

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.