MMsINC Database Search


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MMsINC code: MMs00270276

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

O=C1CC(Cc2nc(nc(c12)C)Nc1cc(ccc1)C)C

InChI:

InChI=1/C17H19N3O/c1-10-5-4-6-13(7-10)19-17-18-12(3)16-14(20-17)8-11(2)9-15(16)21/h4-7,11H,8-9H2,1-3H3,(H,18,19,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3923 kcal/mol

Physical Properties
Molecular Weight: 281.359 g/mol	logS: -4.53772	SlogP: 3.60201	Reactive groups: 0

Topological Properties
Globularity: 0.0385112	Sterimol/B1: 2.32263	Sterimol/B2: 2.90247	Sterimol/B3: 4.23726
Sterimol/B4: 6.39969	Sterimol/L: 15.8105

Surface and Volume Properties
Accessible surface: 517.548	Positive charged surface: 344.071	Negative charged surface: 173.478	Volume: 280.125
Hydrophobic surface: 421.58	Hydrophilic surface: 95.968

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.