MMsINC Database Search


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MMsINC code: MMs02113263

Type: Neutral
Formula: C₂₀H₁₇N₃O₂

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1nc2-c3c(CCc2cn1)cccc3

InChI:

InChI=1/C20H17N3O2/c1-25-16-10-8-14(9-11-16)19(24)23-20-21-12-15-7-6-13-4-2-3-5-17(13)18(15)22-20/h2-5,8-12H,6-7H2,1H3,(H,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1763 kcal/mol

Physical Properties
Molecular Weight: 331.375 g/mol	logS: -5.83738	SlogP: 3.50304	Reactive groups: 0

Topological Properties
Globularity: 0.00794219	Sterimol/B1: 2.92808	Sterimol/B2: 2.97365	Sterimol/B3: 3.86562
Sterimol/B4: 6.75991	Sterimol/L: 18.619

Surface and Volume Properties
Accessible surface: 591.834	Positive charged surface: 391.243	Negative charged surface: 195.095	Volume: 316.625
Hydrophobic surface: 508.183	Hydrophilic surface: 83.651

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.