MMsINC Database Search


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MMsINC code: MMs03429106

Type: Neutral
Formula: C₁₇H₂₂N₂O

SMILES:

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

InChI:

InChI=1/C17H22N2O/c1-5-14-12(4)19-17(20)16(18)15(14)9-13-7-10(2)6-11(3)8-13/h6-8H,5,9,18H2,1-4H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6919 kcal/mol

Physical Properties
Molecular Weight: 270.376 g/mol	logS: -4.07238	SlogP: 2.87251	Reactive groups: 0

Topological Properties
Globularity: 0.177996	Sterimol/B1: 2.33695	Sterimol/B2: 3.15122	Sterimol/B3: 5.49731
Sterimol/B4: 7.42669	Sterimol/L: 12.6921

Surface and Volume Properties
Accessible surface: 516.032	Positive charged surface: 327.501	Negative charged surface: 188.531	Volume: 282
Hydrophobic surface: 386.023	Hydrophilic surface: 130.009

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.