MMsINC Database Search


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MMsINC code: MMs00083013

Type: Neutral
Formula: C₁₅H₁₉N₃O

SMILES:

O=C(n1c2cc(C)c(cc2nc1)C)N1CCCCC1

InChI:

InChI=1/C15H19N3O/c1-11-8-13-14(9-12(11)2)18(10-16-13)15(19)17-6-4-3-5-7-17/h8-10H,3-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1693 kcal/mol

Physical Properties
Molecular Weight: 257.337 g/mol	logS: -3.52312	SlogP: 3.10714	Reactive groups: 0

Topological Properties
Globularity: 0.110239	Sterimol/B1: 3.2909	Sterimol/B2: 4.39396	Sterimol/B3: 4.51903
Sterimol/B4: 4.95925	Sterimol/L: 13.6311

Surface and Volume Properties
Accessible surface: 487.22	Positive charged surface: 336.328	Negative charged surface: 150.893	Volume: 259.625
Hydrophobic surface: 429.355	Hydrophilic surface: 57.865

Pharmacophoric Properties
Hydrogen bond donors: 0	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.