MMsINC Database Search


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MMsINC code: MMs02274316

Type: Neutral
Formula: C₂₄H₂₇NO

SMILES:

OC(Cc1c2c(ccc1)cccc2)CN1CCC(CC1)c1ccccc1

InChI:

InChI=1/C24H27NO/c26-23(17-22-11-6-10-21-9-4-5-12-24(21)22)18-25-15-13-20(14-16-25)19-7-2-1-3-8-19/h1-12,20,23,26H,13-18H2/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.86 kcal/mol

Physical Properties
Molecular Weight: 345.486 g/mol	logS: -5.24945	SlogP: 4.62277	Reactive groups: 0

Topological Properties
Globularity: 0.0950054	Sterimol/B1: 3.03477	Sterimol/B2: 3.46202	Sterimol/B3: 5.66594
Sterimol/B4: 5.76675	Sterimol/L: 18.2202

Surface and Volume Properties
Accessible surface: 636.65	Positive charged surface: 401.871	Negative charged surface: 226.196	Volume: 365.625
Hydrophobic surface: 610.579	Hydrophilic surface: 26.071

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02274317
NCID-ZINC01628493