MMsINC Database Search


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MMsINC code: MMs01801055

Type: Neutral
Formula: C₂₁H₁₉N₃O₂

SMILES:

O=C1C2=C(N=C(N(CCc3ccccc3)C2=O)C)N(c2c1cccc2)C

InChI:

InChI=1/C21H19N3O2/c1-14-22-20-18(19(25)16-10-6-7-11-17(16)23(20)2)21(26)24(14)13-12-15-8-4-3-5-9-15/h3-11H,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.625 kcal/mol

Physical Properties
Molecular Weight: 345.402 g/mol	logS: -4.93719	SlogP: 3.03397	Reactive groups: 1

Topological Properties
Globularity: 0.0219676	Sterimol/B1: 2.40329	Sterimol/B2: 2.68574	Sterimol/B3: 3.006
Sterimol/B4: 7.5175	Sterimol/L: 18.4424

Surface and Volume Properties
Accessible surface: 586.573	Positive charged surface: 358.27	Negative charged surface: 228.303	Volume: 332.25
Hydrophobic surface: 506.121	Hydrophilic surface: 80.452

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.