MMsINC Database Search


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MMsINC code: MMs00847507

Type: Neutral
Formula: C₂₀H₁₉N₃O

SMILES:

O=C(N(Cc1cc(ccc1)C)c1ncccc1)Nc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7803 kcal/mol

Physical Properties
Molecular Weight: 317.392 g/mol	logS: -4.441	SlogP: 4.89512	Reactive groups: 0

Topological Properties
Globularity: 0.107821	Sterimol/B1: 3.04837	Sterimol/B2: 3.47865	Sterimol/B3: 4.46859
Sterimol/B4: 8.51174	Sterimol/L: 15.169

Surface and Volume Properties
Accessible surface: 578.512	Positive charged surface: 346.937	Negative charged surface: 231.574	Volume: 321.5
Hydrophobic surface: 536.521	Hydrophilic surface: 41.991

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.