MMsINC Database Search


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MMsINC code: MMs01294216

Type: Neutral
Formula: C₁₉H₂₃N₃O

SMILES:

O=C(Nc1ncccc1C)NC(C)(C)c1cc(ccc1)C(C)=C

InChI:

InChI=1/C19H23N3O/c1-13(2)15-9-6-10-16(12-15)19(4,5)22-18(23)21-17-14(3)8-7-11-20-17/h6-12H,1H2,2-5H3,(H2,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.989 kcal/mol

Physical Properties
Molecular Weight: 309.413 g/mol	logS: -4.49119	SlogP: 4.79142	Reactive groups: 0

Topological Properties
Globularity: 0.059053	Sterimol/B1: 2.5708	Sterimol/B2: 3.01267	Sterimol/B3: 4.36543
Sterimol/B4: 7.76569	Sterimol/L: 16.251

Surface and Volume Properties
Accessible surface: 598.863	Positive charged surface: 388.025	Negative charged surface: 210.838	Volume: 324.125
Hydrophobic surface: 486.08	Hydrophilic surface: 112.783

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.