MMsINC Database Search


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MMsINC code: MMs00832852

Type: Neutral
Formula: C₂₂H₁₉N₃O

SMILES:

O=C(Nc1cc2ncn(c2cc1)-c1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C22H19N3O/c1-15-3-7-17(8-4-15)22(26)24-18-9-12-21-20(13-18)23-14-25(21)19-10-5-16(2)6-11-19/h3-14H,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.845 kcal/mol

Physical Properties
Molecular Weight: 341.414 g/mol	logS: -6.44028	SlogP: 4.89464	Reactive groups: 0

Topological Properties
Globularity: 0.0200723	Sterimol/B1: 2.9802	Sterimol/B2: 3.17487	Sterimol/B3: 3.41452
Sterimol/B4: 5.45219	Sterimol/L: 21.0425

Surface and Volume Properties
Accessible surface: 624.854	Positive charged surface: 362.65	Negative charged surface: 262.204	Volume: 341.375
Hydrophobic surface: 560.334	Hydrophilic surface: 64.52

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.