MMsINC Database Search


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MMsINC code: MMs00074007

Type: Neutral
Formula: C₁₈H₂₆N₂O

SMILES:

O=C(NC(C)(C)c1cc(ccc1)C(C)=C)N1CCCCC1

InChI:

InChI=1/C18H26N2O/c1-14(2)15-9-8-10-16(13-15)18(3,4)19-17(21)20-11-6-5-7-12-20/h8-10,13H,1,5-7,11-12H2,2-4H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6288 kcal/mol

Physical Properties
Molecular Weight: 286.419 g/mol	logS: -4.1019	SlogP: 4.4618	Reactive groups: 0

Topological Properties
Globularity: 0.0983772	Sterimol/B1: 2.7143	Sterimol/B2: 3.17707	Sterimol/B3: 4.40312
Sterimol/B4: 7.41778	Sterimol/L: 14.7049

Surface and Volume Properties
Accessible surface: 560.253	Positive charged surface: 387.701	Negative charged surface: 172.552	Volume: 309.75
Hydrophobic surface: 478.403	Hydrophilic surface: 81.85

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