MMsINC Database Search


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MMsINC code: MMs02707756

Type: Neutral
Formula: C₂₂H₂₂N₂O

SMILES:

O=C(Nc1ncccc1)C(CCC)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H22N2O/c1-2-16-22(18-11-5-3-6-12-18,19-13-7-4-8-14-19)21(25)24-20-15-9-10-17-23-20/h3-15,17H,2,16H2,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.761 kcal/mol

Physical Properties
Molecular Weight: 330.431 g/mol	logS: -5.34413	SlogP: 4.8065	Reactive groups: 0

Topological Properties
Globularity: 0.365055	Sterimol/B1: 1.98141	Sterimol/B2: 3.14094	Sterimol/B3: 7.3233
Sterimol/B4: 8.93915	Sterimol/L: 14.1697

Surface and Volume Properties
Accessible surface: 593.711	Positive charged surface: 367.436	Negative charged surface: 226.275	Volume: 336.875
Hydrophobic surface: 548.141	Hydrophilic surface: 45.57

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.