MMsINC Database Search


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MMsINC code: MMs01121933

Type: Neutral
Formula: C₁₉H₂₃N₃O

SMILES:

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

InChI:

InChI=1/C19H23N3O/c1-13-9-10-16-20-17(14-7-6-8-15(11-14)23-5)18(22(16)12-13)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)=309.6 kcal/mol

Physical Properties
Molecular Weight: 309.413 g/mol	logS: -4.16758	SlogP: 4.6567	Reactive groups: 0

Topological Properties
Globularity: 0.0519373	Sterimol/B1: 3.45413	Sterimol/B2: 3.68287	Sterimol/B3: 4.31178
Sterimol/B4: 6.74	Sterimol/L: 16.1809

Surface and Volume Properties
Accessible surface: 551.538	Positive charged surface: 358.949	Negative charged surface: 192.589	Volume: 312.75
Hydrophobic surface: 479.556	Hydrophilic surface: 71.982

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.