MMsINC Database Search


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MMsINC code: MMs00096971

Type: Neutral
Formula: C₂₃H₂₄N₂O

SMILES:

O=C(NC1CCCCC1)c1cc(nc2c1cccc2)-c1ccc(cc1)C

InChI:

InChI=1/C23H24N2O/c1-16-11-13-17(14-12-16)22-15-20(19-9-5-6-10-21(19)25-22)23(26)24-18-7-3-2-4-8-18/h5-6,9-15,18H,2-4,7-8H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1224 kcal/mol

Physical Properties
Molecular Weight: 344.458 g/mol	logS: -6.45979	SlogP: 5.27272	Reactive groups: 0

Topological Properties
Globularity: 0.03167	Sterimol/B1: 2.358	Sterimol/B2: 3.26351	Sterimol/B3: 3.45824
Sterimol/B4: 11.433	Sterimol/L: 16.7169

Surface and Volume Properties
Accessible surface: 638.213	Positive charged surface: 394.736	Negative charged surface: 232.855	Volume: 351.625
Hydrophobic surface: 592.736	Hydrophilic surface: 45.477

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.