MMsINC Database Search


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MMsINC code: MMs00239860

Type: Neutral
Formula: C₁₈H₂₁N₃O

SMILES:

O=C(N1CCCC1)c1ccc(nc1)Nc1ccc(cc1C)C

InChI:

InChI=1/C18H21N3O/c1-13-5-7-16(14(2)11-13)20-17-8-6-15(12-19-17)18(22)21-9-3-4-10-21/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.988 kcal/mol

Physical Properties
Molecular Weight: 295.386 g/mol	logS: -3.28523	SlogP: 3.67804	Reactive groups: 0

Topological Properties
Globularity: 0.0230058	Sterimol/B1: 2.67191	Sterimol/B2: 2.95236	Sterimol/B3: 3.25466
Sterimol/B4: 6.35582	Sterimol/L: 17.771

Surface and Volume Properties
Accessible surface: 563.938	Positive charged surface: 389.797	Negative charged surface: 174.141	Volume: 300.625
Hydrophobic surface: 506.599	Hydrophilic surface: 57.339

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.