MMsINC Database Search


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MMsINC code: MMs01121809

Type: Neutral
Formula: C₁₉H₂₃N₃O

SMILES:

O(C)c1cc(ccc1)-c1nc2n(c1NC(C)(C)C)C(=CC=C2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=179.554 kcal/mol

Physical Properties
Molecular Weight: 309.413 g/mol	logS: -4.45679	SlogP: 4.6567	Reactive groups: 0

Topological Properties
Globularity: 0.13883	Sterimol/B1: 2.44917	Sterimol/B2: 4.87202	Sterimol/B3: 5.5082
Sterimol/B4: 6.19218	Sterimol/L: 14.8434

Surface and Volume Properties
Accessible surface: 537.68	Positive charged surface: 356.18	Negative charged surface: 181.5	Volume: 316.75
Hydrophobic surface: 463.376	Hydrophilic surface: 74.304

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.