MMsINC Database Search


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MMsINC code: MMs01374004

Type: Neutral
Formula: C₁₈H₂₄N₂O

SMILES:

O=C(NC(CCC(C)C)C)c1cc(nc2c1cccc2)C

InChI:

InChI=1/C18H24N2O/c1-12(2)9-10-13(3)20-18(21)16-11-14(4)19-17-8-6-5-7-15(16)17/h5-8,11-13H,9-10H2,1-4H3,(H,20,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9169 kcal/mol

Physical Properties
Molecular Weight: 284.403 g/mol	logS: -4.83479	SlogP: 4.09772	Reactive groups: 0

Topological Properties
Globularity: 0.134953	Sterimol/B1: 2.15342	Sterimol/B2: 3.30897	Sterimol/B3: 5.50106
Sterimol/B4: 8.08532	Sterimol/L: 15.8554

Surface and Volume Properties
Accessible surface: 571.692	Positive charged surface: 373.59	Negative charged surface: 193.059	Volume: 304.75
Hydrophobic surface: 469.136	Hydrophilic surface: 102.556

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.