MMsINC Database Search


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MMsINC code: MMs02634474

Type: Neutral
Formula: C₂₁H₁₉N₃O₂

SMILES:

O=C(NC(C)c1ccccc1)c1ccccc1NC(=O)c1cccnc1

InChI:

InChI=1/C21H19N3O2/c1-15(16-8-3-2-4-9-16)23-21(26)18-11-5-6-12-19(18)24-20(25)17-10-7-13-22-14-17/h2-15H,1H3,(H,23,26)(H,24,25)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9035 kcal/mol

Physical Properties
Molecular Weight: 345.402 g/mol	logS: -4.33797	SlogP: 3.9204	Reactive groups: 0

Topological Properties
Globularity: 0.0459441	Sterimol/B1: 2.16826	Sterimol/B2: 3.88281	Sterimol/B3: 4.94689
Sterimol/B4: 8.22254	Sterimol/L: 17.8152

Surface and Volume Properties
Accessible surface: 612.256	Positive charged surface: 368.703	Negative charged surface: 243.553	Volume: 337.75
Hydrophobic surface: 523.223	Hydrophilic surface: 89.033

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.