MMsINC Database Search


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MMsINC code: MMs03920623

Type: Neutral
Formula: C₂₁H₂₂N₂O

SMILES:

O1CCN(CC1)c1cc(nc2c1cccc2)-c1ccc(cc1)CC

InChI:

InChI=1/C21H22N2O/c1-2-16-7-9-17(10-8-16)20-15-21(23-11-13-24-14-12-23)18-5-3-4-6-19(18)22-20/h3-10,15H,2,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.324 kcal/mol

Physical Properties
Molecular Weight: 318.42 g/mol	logS: -5.57663	SlogP: 4.30077	Reactive groups: 0

Topological Properties
Globularity: 0.0567012	Sterimol/B1: 2.67231	Sterimol/B2: 4.48788	Sterimol/B3: 4.61186
Sterimol/B4: 7.4003	Sterimol/L: 15.5234

Surface and Volume Properties
Accessible surface: 598.987	Positive charged surface: 397.905	Negative charged surface: 189.746	Volume: 327.375
Hydrophobic surface: 531.181	Hydrophilic surface: 67.806

Pharmacophoric Properties
Hydrogen bond donors: 0	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.