MMsINC Database Search


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MMsINC code: MMs00335524

Type: Neutral
Formula: C₁₉H₂₅N₃O₂

SMILES:

o1nc(nc1CCCC(=O)NC1CCCCC1)-c1ccc(cc1)C

InChI:

InChI=1/C19H25N3O2/c1-14-10-12-15(13-11-14)19-21-18(24-22-19)9-5-8-17(23)20-16-6-3-2-4-7-16/h10-13,16H,2-9H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1624 kcal/mol

Physical Properties
Molecular Weight: 327.428 g/mol	logS: -5.42008	SlogP: 3.81659	Reactive groups: 0

Topological Properties
Globularity: 0.0278522	Sterimol/B1: 2.76133	Sterimol/B2: 3.31389	Sterimol/B3: 3.35867
Sterimol/B4: 6.72126	Sterimol/L: 21.0761

Surface and Volume Properties
Accessible surface: 643.388	Positive charged surface: 441.137	Negative charged surface: 202.252	Volume: 331.875
Hydrophobic surface: 553.979	Hydrophilic surface: 89.409

Pharmacophoric Properties
Hydrogen bond donors: 1	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.