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MMsINC code: MMs00714333

Type: Neutral
Formula: C₂₅H₂₈N₂O

SMILES:

O=C(NC1CCCCCC1)c1cc(nc2c1cccc2)-c1ccc(cc1)CC

InChI:

InChI=1/C25H28N2O/c1-2-18-13-15-19(16-14-18)24-17-22(21-11-7-8-12-23(21)27-24)25(28)26-20-9-5-3-4-6-10-20/h7-8,11-17,20H,2-6,9-10H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.155 kcal/mol

Physical Properties
Molecular Weight: 372.512 g/mol	logS: -7.49023	SlogP: 5.91677	Reactive groups: 0

Topological Properties
Globularity: 0.0331872	Sterimol/B1: 2.29454	Sterimol/B2: 2.6632	Sterimol/B3: 4.3139
Sterimol/B4: 11.0943	Sterimol/L: 18.0581

Surface and Volume Properties
Accessible surface: 678.36	Positive charged surface: 430.764	Negative charged surface: 237.239	Volume: 387.875
Hydrophobic surface: 610.615	Hydrophilic surface: 67.745

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.