MMsINC Database Search


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MMsINC code: MMs01932238

Type: Neutral
Formula: C₁₆H₁₉N₃O

SMILES:

o1c2c(nc(nc2NCC(C)C)CC)c2c1cccc2

InChI:

InChI=1/C16H19N3O/c1-4-13-18-14-11-7-5-6-8-12(11)20-15(14)16(19-13)17-9-10(2)3/h5-8,10H,4,9H2,1-3H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1781 kcal/mol

Physical Properties
Molecular Weight: 269.348 g/mol	logS: -4.58108	SlogP: 4.00627	Reactive groups: 0

Topological Properties
Globularity: 0.0403772	Sterimol/B1: 2.1571	Sterimol/B2: 2.54737	Sterimol/B3: 3.8396
Sterimol/B4: 9.64747	Sterimol/L: 15.5002

Surface and Volume Properties
Accessible surface: 541.168	Positive charged surface: 371.709	Negative charged surface: 164.204	Volume: 275.5
Hydrophobic surface: 426.036	Hydrophilic surface: 115.132

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.