MMsINC Database Search


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MMsINC code: MMs03429121

Type: Neutral
Formula: C₁₉H₂₆N₂O

SMILES:

O=C1NC(C)=C(CC)C(Cc2cc(cc(c2)C)C)=C1NCC

InChI:

InChI=1/C19H26N2O/c1-6-16-14(5)21-19(22)18(20-7-2)17(16)11-15-9-12(3)8-13(4)10-15/h8-10,20H,6-7,11H2,1-5H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4498 kcal/mol

Physical Properties
Molecular Weight: 298.43 g/mol	logS: -4.47517	SlogP: 3.52331	Reactive groups: 0

Topological Properties
Globularity: 0.194938	Sterimol/B1: 2.25855	Sterimol/B2: 5.51169	Sterimol/B3: 5.5773
Sterimol/B4: 7.80771	Sterimol/L: 12.8337

Surface and Volume Properties
Accessible surface: 564.598	Positive charged surface: 370.863	Negative charged surface: 193.736	Volume: 319.75
Hydrophobic surface: 456.116	Hydrophilic surface: 108.482

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.