MMsINC Database Search


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MMsINC code: MMs00242767

Type: Neutral
Formula: C₁₉H₂₁N₃O

SMILES:

O=C(N1CCCC1)c1ccc(nc1)Nc1cc2CCCc2cc1

InChI:

InChI=1/C19H21N3O/c23-19(22-10-1-2-11-22)16-7-9-18(20-13-16)21-17-8-6-14-4-3-5-15(14)12-17/h6-9,12-13H,1-5,10-11H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0609 kcal/mol

Physical Properties
Molecular Weight: 307.397 g/mol	logS: -4.01186	SlogP: 3.54984	Reactive groups: 0

Topological Properties
Globularity: 0.027898	Sterimol/B1: 2.8558	Sterimol/B2: 3.28247	Sterimol/B3: 4.02534
Sterimol/B4: 4.73046	Sterimol/L: 18.7291

Surface and Volume Properties
Accessible surface: 571.801	Positive charged surface: 413.911	Negative charged surface: 157.889	Volume: 307.875
Hydrophobic surface: 506.279	Hydrophilic surface: 65.522

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.