MMsINC Database Search


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MMsINC code: MMs02201258

Type: Neutral
Formula: C₂₃H₂₅NO

SMILES:

O=C(Nc1c2c(ccc1)cccc2)c1ccc(cc1)CCCCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.932 kcal/mol

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

Topological Properties
Globularity: 0.0279948	Sterimol/B1: 2.50202	Sterimol/B2: 3.70413	Sterimol/B3: 4.76855
Sterimol/B4: 6.24305	Sterimol/L: 20.7791

Surface and Volume Properties
Accessible surface: 652.341	Positive charged surface: 401.465	Negative charged surface: 240.857	Volume: 354
Hydrophobic surface: 597.068	Hydrophilic surface: 55.273

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.