MMsINC Database Search


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MMsINC code: MMs01350906

Type: Neutral
Formula: C₂₂H₂₂N₂O

SMILES:

O=C(Nc1cc2CCCc2cc1)c1cc2c3CCCCc3[nH]c2cc1

InChI:

InChI=1/C22H22N2O/c25-22(23-17-10-8-14-4-3-5-15(14)12-17)16-9-11-21-19(13-16)18-6-1-2-7-20(18)24-21/h8-13,24H,1-7H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2272 kcal/mol

Physical Properties
Molecular Weight: 330.431 g/mol	logS: -6.0946	SlogP: 4.78758	Reactive groups: 0

Topological Properties
Globularity: 0.0195649	Sterimol/B1: 2.79367	Sterimol/B2: 2.88164	Sterimol/B3: 3.39657
Sterimol/B4: 6.81642	Sterimol/L: 18.7719

Surface and Volume Properties
Accessible surface: 601.631	Positive charged surface: 415.932	Negative charged surface: 180.259	Volume: 331.25
Hydrophobic surface: 538.122	Hydrophilic surface: 63.509

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.