MMsINC Database Search


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MMsINC code: MMs00239699

Type: Neutral
Formula: C₂₀H₁₉N₃O

SMILES:

O=C(NCCc1ccccc1)c1cccnc1Nc1ccccc1

InChI:

InChI=1/C20H19N3O/c24-20(22-15-13-16-8-3-1-4-9-16)18-12-7-14-21-19(18)23-17-10-5-2-6-11-17/h1-12,14H,13,15H2,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9263 kcal/mol

Physical Properties
Molecular Weight: 317.392 g/mol	logS: -4.03382	SlogP: 3.79767	Reactive groups: 0

Topological Properties
Globularity: 0.0408936	Sterimol/B1: 3.6054	Sterimol/B2: 3.6125	Sterimol/B3: 3.62989
Sterimol/B4: 7.69461	Sterimol/L: 18.3821

Surface and Volume Properties
Accessible surface: 605.473	Positive charged surface: 372.661	Negative charged surface: 232.811	Volume: 320
Hydrophobic surface: 553.334	Hydrophilic surface: 52.139

Pharmacophoric Properties
Hydrogen bond donors: 2	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.