MMsINC Database Search


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MMsINC code: MMs01744476

Type: Neutral
Formula: C₂₁H₁₇N₃O

SMILES:

O=C(Nc1cc2ncn(c2cc1)-c1ccccc1)c1cc(ccc1)C

InChI:

InChI=1/C21H17N3O/c1-15-6-5-7-16(12-15)21(25)23-17-10-11-20-19(13-17)22-14-24(20)18-8-3-2-4-9-18/h2-14H,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.228 kcal/mol

Physical Properties
Molecular Weight: 327.387 g/mol	logS: -5.96636	SlogP: 4.58622	Reactive groups: 0

Topological Properties
Globularity: 0.0270033	Sterimol/B1: 2.87764	Sterimol/B2: 3.26739	Sterimol/B3: 3.94752
Sterimol/B4: 5.42794	Sterimol/L: 19.5835

Surface and Volume Properties
Accessible surface: 599.288	Positive charged surface: 336.342	Negative charged surface: 262.946	Volume: 325
Hydrophobic surface: 534.48	Hydrophilic surface: 64.808

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.