MMsINC Database Search


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MMsINC code: MMs03799161

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

O(CC)c1cc2[nH]c(nc2cc1)-c1ccc(N(C)C)cc1

InChI:

InChI=1/C17H19N3O/c1-4-21-14-9-10-15-16(11-14)19-17(18-15)12-5-7-13(8-6-12)20(2)3/h5-11H,4H2,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0199 kcal/mol

Physical Properties
Molecular Weight: 281.359 g/mol	logS: -4.79524	SlogP: 3.6946	Reactive groups: 0

Topological Properties
Globularity: 0.00607328	Sterimol/B1: 2.51292	Sterimol/B2: 2.51426	Sterimol/B3: 2.90521
Sterimol/B4: 5.07804	Sterimol/L: 19.3748

Surface and Volume Properties
Accessible surface: 556.052	Positive charged surface: 396.67	Negative charged surface: 159.382	Volume: 288.125
Hydrophobic surface: 489.519	Hydrophilic surface: 66.533

Pharmacophoric Properties
Hydrogen bond donors: 2	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.