MMsINC Database Search


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MMsINC code: MMs03236623

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

o1c2ncnc(NCCCC)c2c(c1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H21N3O/c1-2-3-14-23-21-19-18(16-10-6-4-7-11-16)20(17-12-8-5-9-13-17)26-22(19)25-15-24-21/h4-13,15H,2-3,14H2,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.576 kcal/mol

Physical Properties
Molecular Weight: 343.43 g/mol	logS: -8.47105	SlogP: 5.7688	Reactive groups: 0

Topological Properties
Globularity: 0.0570547	Sterimol/B1: 3.38103	Sterimol/B2: 3.64603	Sterimol/B3: 4.42301
Sterimol/B4: 8.26352	Sterimol/L: 17.3419

Surface and Volume Properties
Accessible surface: 622.057	Positive charged surface: 426.462	Negative charged surface: 191.305	Volume: 347.375
Hydrophobic surface: 499.108	Hydrophilic surface: 122.949

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.