MMsINC Database Search


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MMsINC code: MMs00096255

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

Oc1ccccc1CNc1cc2nc(n(c2cc1)Cc1ccccc1)C

InChI:

InChI=1/C22H21N3O/c1-16-24-20-13-19(23-14-18-9-5-6-10-22(18)26)11-12-21(20)25(16)15-17-7-3-2-4-8-17/h2-13,23,26H,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2732 kcal/mol

Physical Properties
Molecular Weight: 343.43 g/mol	logS: -4.66119	SlogP: 5.24352	Reactive groups: 0

Topological Properties
Globularity: 0.0550885	Sterimol/B1: 2.50999	Sterimol/B2: 2.64122	Sterimol/B3: 4.5134
Sterimol/B4: 8.24247	Sterimol/L: 18.4989

Surface and Volume Properties
Accessible surface: 624.077	Positive charged surface: 368.468	Negative charged surface: 255.609	Volume: 346.125
Hydrophobic surface: 527.039	Hydrophilic surface: 97.038

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

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Ions/Tautomers related molecules: no related molecules available.