MMsINC Database Search


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MMsINC code: MMs00585232

Type: Neutral
Formula: C₁₆H₁₉N₃O

SMILES:

O=C(Nc1ccncc1)c1ccc(N(CC)CC)cc1

InChI:

InChI=1/C16H19N3O/c1-3-19(4-2)15-7-5-13(6-8-15)16(20)18-14-9-11-17-12-10-14/h5-12H,3-4H2,1-2H3,(H,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2544 kcal/mol

Physical Properties
Molecular Weight: 269.348 g/mol	logS: -2.67856	SlogP: 3.1801	Reactive groups: 0

Topological Properties
Globularity: 0.0461806	Sterimol/B1: 2.11509	Sterimol/B2: 2.47955	Sterimol/B3: 4.41093
Sterimol/B4: 6.14435	Sterimol/L: 15.7413

Surface and Volume Properties
Accessible surface: 524.51	Positive charged surface: 364.509	Negative charged surface: 160.001	Volume: 275.125
Hydrophobic surface: 413.544	Hydrophilic surface: 110.966

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.