MMsINC Database Search


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MMsINC code: MMs02711123

Type: Neutral
Formula: C₂₂H₁₉N₃O

SMILES:

O=C(Nc1cc(ccc1)-c1[nH]c2c(n1)cccc2)c1cc(cc(c1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2509 kcal/mol

Physical Properties
Molecular Weight: 341.414 g/mol	logS: -7.40807	SlogP: 5.09904	Reactive groups: 0

Topological Properties
Globularity: 0.0240358	Sterimol/B1: 2.56162	Sterimol/B2: 4.67025	Sterimol/B3: 5.25213
Sterimol/B4: 6.47984	Sterimol/L: 18.5665

Surface and Volume Properties
Accessible surface: 624.256	Positive charged surface: 358.265	Negative charged surface: 265.991	Volume: 338
Hydrophobic surface: 554.75	Hydrophilic surface: 69.506

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.