MMsINC Database Search


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MMsINC code: MMs03154166

Type: Neutral
Formula: C₁₅H₁₉N₃O

SMILES:

O=C(Nc1ncc(n1C)-c1cc(C)c(cc1)C)CC

InChI:

InChI=1/C15H19N3O/c1-5-14(19)17-15-16-9-13(18(15)4)12-7-6-10(2)11(3)8-12/h6-9H,5H2,1-4H3,(H,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8127 kcal/mol

Physical Properties
Molecular Weight: 257.337 g/mol	logS: -4.23909	SlogP: 3.41164	Reactive groups: 0

Topological Properties
Globularity: 0.0146371	Sterimol/B1: 2.51764	Sterimol/B2: 2.64576	Sterimol/B3: 3.4083
Sterimol/B4: 4.85134	Sterimol/L: 17.0927

Surface and Volume Properties
Accessible surface: 514.364	Positive charged surface: 359.482	Negative charged surface: 154.881	Volume: 265.75
Hydrophobic surface: 421.399	Hydrophilic surface: 92.965

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.