MMsINC Database Search


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MMsINC code: MMs00230804

Type: Neutral
Formula: C₂₅H₂₅NO

SMILES:

O=C(N1CCC(CC1)Cc1ccccc1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C25H25NO/c27-25(24-13-11-23(12-14-24)22-9-5-2-6-10-22)26-17-15-21(16-18-26)19-20-7-3-1-4-8-20/h1-14,21H,15-19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.379 kcal/mol

Physical Properties
Molecular Weight: 355.481 g/mol	logS: -6.62293	SlogP: 5.44847	Reactive groups: 0

Topological Properties
Globularity: 0.0385271	Sterimol/B1: 3.59754	Sterimol/B2: 3.75058	Sterimol/B3: 3.97178
Sterimol/B4: 4.9105	Sterimol/L: 21.0976

Surface and Volume Properties
Accessible surface: 646.373	Positive charged surface: 376.475	Negative charged surface: 259.659	Volume: 370.625
Hydrophobic surface: 613.623	Hydrophilic surface: 32.75

Pharmacophoric Properties
Hydrogen bond donors: 0	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.