MMsINC Database Search


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MMsINC code: MMs02208835

Type: Neutral
Formula: C₁₅H₁₉N₃O

SMILES:

O=C(Nc1cc(ccc1)C)c1[nH]nc(c1)C(C)(C)C

InChI:

InChI=1/C15H19N3O/c1-10-6-5-7-11(8-10)16-14(19)12-9-13(18-17-12)15(2,3)4/h5-9H,1-4H3,(H,16,19)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6756 kcal/mol

Physical Properties
Molecular Weight: 257.337 g/mol	logS: -3.33645	SlogP: 3.26792	Reactive groups: 0

Topological Properties
Globularity: 0.0365707	Sterimol/B1: 2.31615	Sterimol/B2: 3.23188	Sterimol/B3: 3.74623
Sterimol/B4: 5.68771	Sterimol/L: 16.5084

Surface and Volume Properties
Accessible surface: 512.382	Positive charged surface: 318.645	Negative charged surface: 193.737	Volume: 264.625
Hydrophobic surface: 369.175	Hydrophilic surface: 143.207

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.