MMsINC Database Search


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MMsINC code: MMs01924778

Type: Neutral
Formula: C₁₆H₁₉N₃O

SMILES:

o1c2c(nc(nc2NC(CC)C)CC)c2c1cccc2

InChI:

InChI=1/C16H19N3O/c1-4-10(3)17-16-15-14(18-13(5-2)19-16)11-8-6-7-9-12(11)20-15/h6-10H,4-5H2,1-3H3,(H,17,18,19)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9955 kcal/mol

Physical Properties
Molecular Weight: 269.348 g/mol	logS: -4.70652	SlogP: 4.14877	Reactive groups: 0

Topological Properties
Globularity: 0.0900168	Sterimol/B1: 2.50461	Sterimol/B2: 3.48281	Sterimol/B3: 4.04302
Sterimol/B4: 9.1941	Sterimol/L: 14.2816

Surface and Volume Properties
Accessible surface: 532.393	Positive charged surface: 356.745	Negative charged surface: 170.106	Volume: 276
Hydrophobic surface: 420.405	Hydrophilic surface: 111.988

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.