MMsINC Database Search


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MMsINC code: MMs00260582

Type: Neutral
Formula: C₂₃H₂₅NO

SMILES:

O=C(Nc1cc2c(cc1)cccc2)c1ccc(cc1)CCCCCC

InChI:

InChI=1/C23H25NO/c1-2-3-4-5-8-18-11-13-20(14-12-18)23(25)24-22-16-15-19-9-6-7-10-21(19)17-22/h6-7,9-17H,2-5,8H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1005 kcal/mol

Physical Properties
Molecular Weight: 331.459 g/mol	logS: -8.28277	SlogP: 6.21487	Reactive groups: 0

Topological Properties
Globularity: 0.033855	Sterimol/B1: 2.52049	Sterimol/B2: 3.22742	Sterimol/B3: 5.49771
Sterimol/B4: 5.76868	Sterimol/L: 22.5684

Surface and Volume Properties
Accessible surface: 661.69	Positive charged surface: 410.24	Negative charged surface: 239.789	Volume: 355.375
Hydrophobic surface: 601.936	Hydrophilic surface: 59.754

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.