MMsINC Database Search


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MMsINC code: MMs03429238

Type: Neutral
Formula: C₁₇H₂₂N₂O

SMILES:

O=C1NC(C)=C(CC)C(Cc2ccccc2)=C1N(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.278 kcal/mol

Physical Properties
Molecular Weight: 270.376 g/mol	logS: -3.33107	SlogP: 2.85857	Reactive groups: 0

Topological Properties
Globularity: 0.283042	Sterimol/B1: 2.22016	Sterimol/B2: 4.626	Sterimol/B3: 5.49623
Sterimol/B4: 6.49311	Sterimol/L: 11.7774

Surface and Volume Properties
Accessible surface: 494.6	Positive charged surface: 334.028	Negative charged surface: 160.572	Volume: 285.75
Hydrophobic surface: 412.961	Hydrophilic surface: 81.639

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.