MMsINC Database Search


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MMsINC code: MMs02792963

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

O(C)c1ccccc1NC(c1c2c([nH]c1C)cccc2)c1ccncc1

InChI:

InChI=1/C22H21N3O/c1-15-21(17-7-3-4-8-18(17)24-15)22(16-11-13-23-14-12-16)25-19-9-5-6-10-20(19)26-2/h3-14,22,24-25H,1-2H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.491 kcal/mol

Physical Properties
Molecular Weight: 343.43 g/mol	logS: -4.11267	SlogP: 5.17692	Reactive groups: 0

Topological Properties
Globularity: 0.301663	Sterimol/B1: 2.40047	Sterimol/B2: 3.96473	Sterimol/B3: 7.79435
Sterimol/B4: 8.206	Sterimol/L: 14.0517

Surface and Volume Properties
Accessible surface: 598.543	Positive charged surface: 405.449	Negative charged surface: 189.874	Volume: 346
Hydrophobic surface: 548.61	Hydrophilic surface: 49.933

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.