MMsINC Database Search


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MMsINC code: MMs00092435

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

O(C)c1cc(ccc1OC)-c1c2CCCCc2nc(N)c1C#N

InChI:

InChI=1/C18H19N3O2/c1-22-15-8-7-11(9-16(15)23-2)17-12-5-3-4-6-14(12)21-18(20)13(17)10-19/h7-9H,3-6H2,1-2H3,(H2,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6301 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -4.12576	SlogP: 3.09842	Reactive groups: 0

Topological Properties
Globularity: 0.168786	Sterimol/B1: 2.51902	Sterimol/B2: 2.99951	Sterimol/B3: 5.45448
Sterimol/B4: 7.45409	Sterimol/L: 14.1424

Surface and Volume Properties
Accessible surface: 553.083	Positive charged surface: 420.833	Negative charged surface: 130.831	Volume: 300.25
Hydrophobic surface: 403.042	Hydrophilic surface: 150.041

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.