MMsINC Database Search


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MMsINC code: MMs00969111

Type: Neutral
Formula: C₂₁H₁₉N₃O₃

SMILES:

O=C1N(C(c2c1[nH]nc2C)c1ccc(cc1)C(OC)=O)c1ccc(cc1)C

InChI:

InChI=1/C21H19N3O3/c1-12-4-10-16(11-5-12)24-19(17-13(2)22-23-18(17)20(24)25)14-6-8-15(9-7-14)21(26)27-3/h4-11,19H,1-3H3,(H,22,23)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.542 kcal/mol

Physical Properties
Molecular Weight: 361.401 g/mol	logS: -4.89718	SlogP: 3.65844	Reactive groups: 0

Topological Properties
Globularity: 0.171436	Sterimol/B1: 2.88843	Sterimol/B2: 3.48775	Sterimol/B3: 4.20047
Sterimol/B4: 10.1797	Sterimol/L: 14.3905

Surface and Volume Properties
Accessible surface: 615.01	Positive charged surface: 382.153	Negative charged surface: 232.857	Volume: 341.5
Hydrophobic surface: 471.512	Hydrophilic surface: 143.498

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.