MMsINC Database Search


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MMsINC code: MMs02265249

Type: Neutral
Formula: C₂₇H₁₉NO

SMILES:

O=C(N1CC1)c1ccc(cc1)-c1c2c(c3c(cc2)cccc3)cc2c1cccc2

InChI:

InChI=1/C27H19NO/c29-27(28-15-16-28)20-11-9-19(10-12-20)26-23-8-4-2-6-21(23)17-25-22-7-3-1-5-18(22)13-14-24(25)26/h1-14,17H,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.339 kcal/mol

Physical Properties
Molecular Weight: 373.455 g/mol	logS: -9.63388	SlogP: 6.269	Reactive groups: 1

Topological Properties
Globularity: 0.0485826	Sterimol/B1: 2.7009	Sterimol/B2: 3.76321	Sterimol/B3: 3.92708
Sterimol/B4: 10.498	Sterimol/L: 17.7938

Surface and Volume Properties
Accessible surface: 642.238	Positive charged surface: 323.831	Negative charged surface: 285.72	Volume: 373.25
Hydrophobic surface: 596.728	Hydrophilic surface: 45.51

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.