MMsINC Database Search


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MMsINC code: MMs02802822

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

O(C)c1ccc(N(C(=O)C)c2n3c(nc2CC)C=CC=C3)cc1

InChI:

InChI=1/C18H19N3O2/c1-4-16-18(20-12-6-5-7-17(20)19-16)21(13(2)22)14-8-10-15(23-3)11-9-14/h5-12H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.849 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -3.41984	SlogP: 3.63617	Reactive groups: 0

Topological Properties
Globularity: 0.325678	Sterimol/B1: 2.13579	Sterimol/B2: 3.49035	Sterimol/B3: 6.33075
Sterimol/B4: 7.20533	Sterimol/L: 13.9524

Surface and Volume Properties
Accessible surface: 540.881	Positive charged surface: 349.494	Negative charged surface: 191.387	Volume: 303.375
Hydrophobic surface: 472.316	Hydrophilic surface: 68.565

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: no related molecules available.