MMsINC Database Search


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MMsINC code: MMs02201989

Type: Neutral
Formula: C₂₁H₂₂N₂O

SMILES:

O=C(NCCCC)c1cc(nc2c1cc(cc2)C)-c1ccccc1

InChI:

InChI=1/C21H22N2O/c1-3-4-12-22-21(24)18-14-20(16-8-6-5-7-9-16)23-19-11-10-15(2)13-17(18)19/h5-11,13-14H,3-4,12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1552 kcal/mol

Physical Properties
Molecular Weight: 318.42 g/mol	logS: -6.03285	SlogP: 4.74012	Reactive groups: 0

Topological Properties
Globularity: 0.0129649	Sterimol/B1: 2.42671	Sterimol/B2: 2.60382	Sterimol/B3: 7.36825
Sterimol/B4: 7.75452	Sterimol/L: 15.8326

Surface and Volume Properties
Accessible surface: 624.174	Positive charged surface: 379.557	Negative charged surface: 232.141	Volume: 331.75
Hydrophobic surface: 545.622	Hydrophilic surface: 78.552

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.