MMsINC Database Search


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MMsINC code: MMs00966386

Type: Neutral
Formula: C₂₁H₁₇N₃O₂

SMILES:

O=C1N(C(Nc2ccc(cc2)C(=O)C)c2c1cccc2)c1ncccc1

InChI:

InChI=1/C21H17N3O2/c1-14(25)15-9-11-16(12-10-15)23-20-17-6-2-3-7-18(17)21(26)24(20)19-8-4-5-13-22-19/h2-13,20,23H,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6866 kcal/mol

Physical Properties
Molecular Weight: 343.386 g/mol	logS: -4.2082	SlogP: 4.1508	Reactive groups: 0

Topological Properties
Globularity: 0.0729469	Sterimol/B1: 3.41373	Sterimol/B2: 4.17786	Sterimol/B3: 4.25369
Sterimol/B4: 8.18321	Sterimol/L: 16.0553

Surface and Volume Properties
Accessible surface: 579.178	Positive charged surface: 337.104	Negative charged surface: 242.074	Volume: 328.5
Hydrophobic surface: 471.042	Hydrophilic surface: 108.136

Pharmacophoric Properties
Hydrogen bond donors: 1	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.