MMsINC Database Search


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MMsINC code: MMs01799705

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

O(CCNC)c1nc(nc2c1cccc2)-c1ccccc1C

InChI:

InChI=1/C18H19N3O/c1-13-7-3-4-8-14(13)17-20-16-10-6-5-9-15(16)18(21-17)22-12-11-19-2/h3-10,19H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8536 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -5.42258	SlogP: 3.20342	Reactive groups: 0

Topological Properties
Globularity: 0.0578568	Sterimol/B1: 2.27158	Sterimol/B2: 4.4285	Sterimol/B3: 5.94581
Sterimol/B4: 6.49122	Sterimol/L: 15.1141

Surface and Volume Properties
Accessible surface: 567.181	Positive charged surface: 383.847	Negative charged surface: 173.385	Volume: 299.875
Hydrophobic surface: 523.71	Hydrophilic surface: 43.471

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01799706
IBS-ZINC02198508