MMsINC Database Search


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MMsINC code: MMs01623364

Type: Neutral
Formula: C₂₁H₁₇N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)Nc1c2c(ccc1)cccc2)CC

InChI:

InChI=1/C21H17N3O2/c1-2-24-21(26)17-12-6-5-11-16(17)19(23-24)20(25)22-18-13-7-9-14-8-3-4-10-15(14)18/h3-13H,2H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.645 kcal/mol

Physical Properties
Molecular Weight: 343.386 g/mol	logS: -6.28698	SlogP: 3.6583	Reactive groups: 0

Topological Properties
Globularity: 0.0314831	Sterimol/B1: 2.48626	Sterimol/B2: 2.54427	Sterimol/B3: 3.43473
Sterimol/B4: 9.52955	Sterimol/L: 15.6776

Surface and Volume Properties
Accessible surface: 590.379	Positive charged surface: 335.711	Negative charged surface: 245.052	Volume: 329.875
Hydrophobic surface: 496.304	Hydrophilic surface: 94.075

Pharmacophoric Properties
Hydrogen bond donors: 1	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.