MMsINC Database Search


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MMsINC code: MMs00617990

Type: Neutral
Formula: C₁₅H₁₉N₃O

SMILES:

O=C(NC1CCCc2c1n(c1c2cc(cc1)C)C)N

InChI:

InChI=1/C15H19N3O/c1-9-6-7-13-11(8-9)10-4-3-5-12(17-15(16)19)14(10)18(13)2/h6-8,12H,3-5H2,1-2H3,(H3,16,17,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.69037 kcal/mol

Physical Properties
Molecular Weight: 257.337 g/mol	logS: -2.87638	SlogP: 2.98709	Reactive groups: 0

Topological Properties
Globularity: 0.0496916	Sterimol/B1: 2.50358	Sterimol/B2: 3.34349	Sterimol/B3: 4.70793
Sterimol/B4: 5.21045	Sterimol/L: 14.5424

Surface and Volume Properties
Accessible surface: 485.619	Positive charged surface: 337.306	Negative charged surface: 142.684	Volume: 258.625
Hydrophobic surface: 370.795	Hydrophilic surface: 114.824

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.