MMsINC Database Search


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MMsINC code: MMs02669716

Type: Neutral
Formula: C₁₆H₂₁N₃O

SMILES:

O=C(Nc1ccc(cc1C)C)c1n(nc(c1)CCC)C

InChI:

InChI=1/C16H21N3O/c1-5-6-13-10-15(19(4)18-13)16(20)17-14-8-7-11(2)9-12(14)3/h7-10H,5-6H2,1-4H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8876 kcal/mol

Physical Properties
Molecular Weight: 271.364 g/mol	logS: -3.50261	SlogP: 3.60091	Reactive groups: 0

Topological Properties
Globularity: 0.0254361	Sterimol/B1: 2.59279	Sterimol/B2: 3.29165	Sterimol/B3: 3.30093
Sterimol/B4: 6.76854	Sterimol/L: 17.4052

Surface and Volume Properties
Accessible surface: 557.67	Positive charged surface: 389.596	Negative charged surface: 168.074	Volume: 283.625
Hydrophobic surface: 488.019	Hydrophilic surface: 69.651

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.