MMsINC Database Search


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MMsINC code: MMs01054497

Type: Neutral
Formula: C₂₀H₁₉N₃O₂

SMILES:

O=C1C(=C(N2CCN(CC2)c2ncccc2)C1=O)c1ccc(cc1)C

InChI:

InChI=1/C20H19N3O2/c1-14-5-7-15(8-6-14)17-18(20(25)19(17)24)23-12-10-22(11-13-23)16-4-2-3-9-21-16/h2-9H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.15 kcal/mol

Physical Properties
Molecular Weight: 333.391 g/mol	logS: -4.04646	SlogP: 2.07512	Reactive groups: 1

Topological Properties
Globularity: 0.0589726	Sterimol/B1: 2.31809	Sterimol/B2: 3.10646	Sterimol/B3: 3.54608
Sterimol/B4: 9.4972	Sterimol/L: 15.6066

Surface and Volume Properties
Accessible surface: 587.278	Positive charged surface: 375.47	Negative charged surface: 211.809	Volume: 326.75
Hydrophobic surface: 456.041	Hydrophilic surface: 131.237

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.