MMsINC Database Search


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MMsINC code: MMs02679685

Type: Neutral
Formula: C₁₉H₂₃N₃O

SMILES:

Oc1ccc(cc1)-c1nc2n(C=C(C=C2)C)c1NCCC(C)C

InChI:

InChI=1/C19H23N3O/c1-13(2)10-11-20-19-18(15-5-7-16(23)8-6-15)21-17-9-4-14(3)12-22(17)19/h4-9,12-13,20,23H,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.61 kcal/mol

Physical Properties
Molecular Weight: 309.413 g/mol	logS: -4.33304	SlogP: 4.6013	Reactive groups: 0

Topological Properties
Globularity: 0.0451018	Sterimol/B1: 2.61218	Sterimol/B2: 3.46943	Sterimol/B3: 3.56544
Sterimol/B4: 9.16245	Sterimol/L: 14.8529

Surface and Volume Properties
Accessible surface: 584.719	Positive charged surface: 368.712	Negative charged surface: 216.006	Volume: 318.75
Hydrophobic surface: 469.12	Hydrophilic surface: 115.599

Pharmacophoric Properties
Hydrogen bond donors: 2	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.