MMsINC Database Search


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MMsINC code: MMs00852289

Type: Neutral
Formula: C₂₁H₁₉N₃O

SMILES:

Oc1cc(ccc1)-c1nc2n(C=CC(=C2)C)c1Nc1ccccc1C

InChI:

InChI=1/C21H19N3O/c1-14-10-11-24-19(12-14)23-20(16-7-5-8-17(25)13-16)21(24)22-18-9-4-3-6-15(18)2/h3-13,22,25H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.844 kcal/mol

Physical Properties
Molecular Weight: 329.403 g/mol	logS: -5.0714	SlogP: 5.19532	Reactive groups: 0

Topological Properties
Globularity: 0.109231	Sterimol/B1: 3.93882	Sterimol/B2: 3.9981	Sterimol/B3: 5.39758
Sterimol/B4: 7.99218	Sterimol/L: 14.6037

Surface and Volume Properties
Accessible surface: 579.191	Positive charged surface: 340.047	Negative charged surface: 239.144	Volume: 329.5
Hydrophobic surface: 507.855	Hydrophilic surface: 71.336

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.