MMsINC Database Search


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MMsINC code: MMs02872005

Type: Neutral
Formula: C₂₂H₂₄N₂O

SMILES:

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

InChI:

InChI=1/C22H24N2O/c1-3-4-7-13-23-22(25)19-15-21(17-10-8-9-16(2)14-17)24-20-12-6-5-11-18(19)20/h5-6,8-12,14-15H,3-4,7,13H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9462 kcal/mol

Physical Properties
Molecular Weight: 332.447 g/mol	logS: -6.54807	SlogP: 5.13022	Reactive groups: 0

Topological Properties
Globularity: 0.0102703	Sterimol/B1: 2.48395	Sterimol/B2: 2.52983	Sterimol/B3: 4.91067
Sterimol/B4: 8.89827	Sterimol/L: 18.0739

Surface and Volume Properties
Accessible surface: 655.192	Positive charged surface: 410.506	Negative charged surface: 233.045	Volume: 346.5
Hydrophobic surface: 575.982	Hydrophilic surface: 79.21

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.