MMsINC Database Search


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MMsINC code: MMs03082119

Type: Neutral
Formula: C₂₀H₁₉N₃O₂

SMILES:

O=C/1Nc2c(cccc2)\C\1=C/c1ccc(N2CCN(CC2)C=O)cc1

InChI:

InChI=1/C20H19N3O2/c24-14-22-9-11-23(12-10-22)16-7-5-15(6-8-16)13-18-17-3-1-2-4-19(17)21-20(18)25/h1-8,13-14H,9-12H2,(H,21,25)/b18-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.48 kcal/mol

Physical Properties
Molecular Weight: 333.391 g/mol	logS: -4.03179	SlogP: 2.4577	Reactive groups: 0

Topological Properties
Globularity: 0.0240522	Sterimol/B1: 2.35547	Sterimol/B2: 3.31096	Sterimol/B3: 3.68799
Sterimol/B4: 5.02762	Sterimol/L: 19.2456

Surface and Volume Properties
Accessible surface: 577.544	Positive charged surface: 385.963	Negative charged surface: 191.581	Volume: 320.75
Hydrophobic surface: 444.588	Hydrophilic surface: 132.956

Pharmacophoric Properties
Hydrogen bond donors: 1	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.