MMsINC Database Search


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MMsINC code: MMs02247679

Type: Neutral
Formula: C₂₄H₂₅NO

SMILES:

O=C(NCC(CCC)(c1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H25NO/c1-2-18-24(21-14-8-4-9-15-21,22-16-10-5-11-17-22)19-25-23(26)20-12-6-3-7-13-20/h3-17H,2,18-19H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.295 kcal/mol

Physical Properties
Molecular Weight: 343.47 g/mol	logS: -6.23505	SlogP: 5.2028	Reactive groups: 0

Topological Properties
Globularity: 0.233456	Sterimol/B1: 2.13474	Sterimol/B2: 2.55388	Sterimol/B3: 7.08298
Sterimol/B4: 9.55574	Sterimol/L: 16.3539

Surface and Volume Properties
Accessible surface: 624.808	Positive charged surface: 357.741	Negative charged surface: 267.067	Volume: 364.875
Hydrophobic surface: 568.965	Hydrophilic surface: 55.843

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.