MMsINC Database Search


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MMsINC code: MMs03432460

Type: Neutral
Formula: C₁₇H₂₂N₂O

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.833 kcal/mol

Physical Properties
Molecular Weight: 270.376 g/mol	logS: -3.28977	SlogP: 2.77689	Reactive groups: 0

Topological Properties
Globularity: 0.200301	Sterimol/B1: 2.37431	Sterimol/B2: 4.68429	Sterimol/B3: 5.2517
Sterimol/B4: 5.76323	Sterimol/L: 12.9773

Surface and Volume Properties
Accessible surface: 492.883	Positive charged surface: 331.456	Negative charged surface: 161.427	Volume: 287
Hydrophobic surface: 432.325	Hydrophilic surface: 60.558

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.