MMsINC Database Search


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MMsINC code: MMs00966351

Type: Neutral
Formula: C₂₁H₁₉N₃O₃

SMILES:

O(C)c1ccc(OC)cc1NC1N(C(=O)c2c1cccc2)c1ncccc1

InChI:

InChI=1/C21H19N3O3/c1-26-14-10-11-18(27-2)17(13-14)23-20-15-7-3-4-8-16(15)21(25)24(20)19-9-5-6-12-22-19/h3-13,20,23H,1-2H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.689 kcal/mol

Physical Properties
Molecular Weight: 361.401 g/mol	logS: -3.99669	SlogP: 3.9654	Reactive groups: 0

Topological Properties
Globularity: 0.28789	Sterimol/B1: 2.54597	Sterimol/B2: 4.5278	Sterimol/B3: 8.00454
Sterimol/B4: 8.85234	Sterimol/L: 14.2206

Surface and Volume Properties
Accessible surface: 606.047	Positive charged surface: 418.799	Negative charged surface: 187.248	Volume: 341.75
Hydrophobic surface: 527.734	Hydrophilic surface: 78.313

Pharmacophoric Properties
Hydrogen bond donors: 1	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.