MMsINC Database Search


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MMsINC code: MMs02288931

Type: Neutral
Formula: C₂₀H₁₉N₃O₂

SMILES:

o1c2c(cc1\C=C\C(=O)N1CCN(CC1)c1ncccc1)cccc2

InChI:

InChI=1/C20H19N3O2/c24-20(9-8-17-15-16-5-1-2-6-18(16)25-17)23-13-11-22(12-14-23)19-7-3-4-10-21-19/h1-10,15H,11-14H2/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.753 kcal/mol

Physical Properties
Molecular Weight: 333.391 g/mol	logS: -4.4528	SlogP: 3.1898	Reactive groups: 0

Topological Properties
Globularity: 0.0260897	Sterimol/B1: 3.04289	Sterimol/B2: 3.61703	Sterimol/B3: 3.96611
Sterimol/B4: 6.07261	Sterimol/L: 19.5753

Surface and Volume Properties
Accessible surface: 616.351	Positive charged surface: 398.316	Negative charged surface: 212.191	Volume: 323.125
Hydrophobic surface: 553.589	Hydrophilic surface: 62.762

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.