MMsINC Database Search


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MMsINC code: MMs00798681

Type: Neutral
Formula: C₂₀H₁₉N₃O

SMILES:

O=C(Nc1ccc(NCc2cccnc2)cc1)c1cc(ccc1)C

InChI:

InChI=1/C20H19N3O/c1-15-4-2-6-17(12-15)20(24)23-19-9-7-18(8-10-19)22-14-16-5-3-11-21-13-16/h2-13,22H,14H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2895 kcal/mol

Physical Properties
Molecular Weight: 317.392 g/mol	logS: -4.13501	SlogP: 4.52082	Reactive groups: 0

Topological Properties
Globularity: 0.0206723	Sterimol/B1: 2.31542	Sterimol/B2: 3.40691	Sterimol/B3: 3.42771
Sterimol/B4: 5.96116	Sterimol/L: 20.7763

Surface and Volume Properties
Accessible surface: 608.134	Positive charged surface: 383.179	Negative charged surface: 224.955	Volume: 322
Hydrophobic surface: 537.438	Hydrophilic surface: 70.696

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.