MMsINC Database Search


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MMsINC code: MMs01595018

Type: Neutral
Formula: C₂₁H₁₉N₃O

SMILES:

O=C(c1ccc(N=Nc2ccc(N(C)C)cc2)cc1)c1ccccc1

InChI:

InChI=1/C21H19N3O/c1-24(2)20-14-12-19(13-15-20)23-22-18-10-8-17(9-11-18)21(25)16-6-4-3-5-7-16/h3-15H,1-2H3/b23-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.253 kcal/mol

Physical Properties
Molecular Weight: 329.403 g/mol	logS: -5.2779	SlogP: 5.399	Reactive groups: 0

Topological Properties
Globularity: 0.0111014	Sterimol/B1: 2.56234	Sterimol/B2: 3.26362	Sterimol/B3: 3.85539
Sterimol/B4: 4.8386	Sterimol/L: 20.9515

Surface and Volume Properties
Accessible surface: 612.143	Positive charged surface: 379.55	Negative charged surface: 232.594	Volume: 332.5
Hydrophobic surface: 576.854	Hydrophilic surface: 35.289

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.