MMsINC Database Search


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MMsINC code: MMs01066855

Type: Neutral
Formula: C₁₈H₂₅N₃O

SMILES:

O=C(N(CC(C)C)CC(C)C)c1[nH]nc(c1)-c1ccccc1

InChI:

InChI=1/C18H25N3O/c1-13(2)11-21(12-14(3)4)18(22)17-10-16(19-20-17)15-8-6-5-7-9-15/h5-10,13-14H,11-12H2,1-4H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8613 kcal/mol

Physical Properties
Molecular Weight: 299.418 g/mol	logS: -3.87066	SlogP: 3.8309	Reactive groups: 0

Topological Properties
Globularity: 0.0462527	Sterimol/B1: 2.3223	Sterimol/B2: 2.52391	Sterimol/B3: 3.82757
Sterimol/B4: 8.47436	Sterimol/L: 16.8003

Surface and Volume Properties
Accessible surface: 565.437	Positive charged surface: 353.609	Negative charged surface: 211.828	Volume: 316.625
Hydrophobic surface: 443.513	Hydrophilic surface: 121.924

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.