MMsINC Database Search


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MMsINC code: MMs02691221

Type: Neutral
Formula: C₂₂H₂₂N₂O

SMILES:

O=C(NC1CCCC1)c1cc(nc2c1cccc2)-c1cc(ccc1)C

InChI:

InChI=1/C22H22N2O/c1-15-7-6-8-16(13-15)21-14-19(18-11-4-5-12-20(18)24-21)22(25)23-17-9-2-3-10-17/h4-8,11-14,17H,2-3,9-10H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4074 kcal/mol

Physical Properties
Molecular Weight: 330.431 g/mol	logS: -5.94457	SlogP: 4.88262	Reactive groups: 0

Topological Properties
Globularity: 0.0351585	Sterimol/B1: 3.37427	Sterimol/B2: 3.63212	Sterimol/B3: 4.04035
Sterimol/B4: 9.1701	Sterimol/L: 15.9986

Surface and Volume Properties
Accessible surface: 611.416	Positive charged surface: 371.652	Negative charged surface: 229.594	Volume: 338.625
Hydrophobic surface: 567.608	Hydrophilic surface: 43.808

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.