MMsINC Database Search


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MMsINC code: MMs02258636

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

O(C(=O)C=1C=Cn2cc(nc2C=1)-c1ccccc1)CCN(C)C

InChI:

InChI=1/C18H19N3O2/c1-20(2)10-11-23-18(22)15-8-9-21-13-16(19-17(21)12-15)14-6-4-3-5-7-14/h3-9,12-13H,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9401 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -3.32655	SlogP: 2.5226	Reactive groups: 0

Topological Properties
Globularity: 0.0213371	Sterimol/B1: 2.3542	Sterimol/B2: 3.98137	Sterimol/B3: 4.28802
Sterimol/B4: 4.68595	Sterimol/L: 19.5261

Surface and Volume Properties
Accessible surface: 595.729	Positive charged surface: 402.226	Negative charged surface: 193.503	Volume: 309.875
Hydrophobic surface: 529.598	Hydrophilic surface: 66.131

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02258637
NCID-ZINC01606771