MMsINC Database Search


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MMsINC code: MMs00974330

Type: Neutral
Formula: C₁₆H₁₉N₃O₂

SMILES:

Oc1cc2nc(N3CCC(CC3)C(=O)N)cc(c2cc1)C

InChI:

InChI=1/C16H19N3O2/c1-10-8-15(18-14-9-12(20)2-3-13(10)14)19-6-4-11(5-7-19)16(17)21/h2-3,8-9,11,20H,4-7H2,1H3,(H2,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5831 kcal/mol

Physical Properties
Molecular Weight: 285.347 g/mol	logS: -2.91148	SlogP: 1.95052	Reactive groups: 0

Topological Properties
Globularity: 0.0350095	Sterimol/B1: 2.24665	Sterimol/B2: 2.95669	Sterimol/B3: 3.24772
Sterimol/B4: 7.75759	Sterimol/L: 16.0463

Surface and Volume Properties
Accessible surface: 519.817	Positive charged surface: 355.987	Negative charged surface: 158.52	Volume: 276.625
Hydrophobic surface: 341.716	Hydrophilic surface: 178.101

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.