MMsINC Database Search


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MMsINC code: MMs00592775

Type: Neutral
Formula: C₂₁H₁₉N₃O

SMILES:

O(C)c1ccccc1CNc1cc2ncn(c2cc1)-c1ccccc1

InChI:

InChI=1/C21H19N3O/c1-25-21-10-6-5-7-16(21)14-22-17-11-12-20-19(13-17)23-15-24(20)18-8-3-2-4-9-18/h2-13,15,22H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.053 kcal/mol

Physical Properties
Molecular Weight: 329.403 g/mol	logS: -5.13719	SlogP: 4.9126	Reactive groups: 0

Topological Properties
Globularity: 0.064977	Sterimol/B1: 2.20058	Sterimol/B2: 2.26182	Sterimol/B3: 5.79285
Sterimol/B4: 6.68143	Sterimol/L: 18.5788

Surface and Volume Properties
Accessible surface: 615.507	Positive charged surface: 392.491	Negative charged surface: 223.016	Volume: 332
Hydrophobic surface: 566.943	Hydrophilic surface: 48.564

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.