MMsINC Database Search


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MMsINC code: MMs00909940

Type: Neutral
Formula: C₂₅H₂₁NO₂

SMILES:

O(CC(O)Cn1c2c(c3c1cccc3)cccc2)c1c2c(ccc1)cccc2

InChI:

InChI=1/C25H21NO2/c27-19(17-28-25-15-7-9-18-8-1-2-10-20(18)25)16-26-23-13-5-3-11-21(23)22-12-4-6-14-24(22)26/h1-15,19,27H,16-17H2/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.35 kcal/mol

Physical Properties
Molecular Weight: 367.448 g/mol	logS: -6.93553	SlogP: 5.654	Reactive groups: 0

Topological Properties
Globularity: 0.105675	Sterimol/B1: 3.03403	Sterimol/B2: 5.79302	Sterimol/B3: 6.09605
Sterimol/B4: 7.01337	Sterimol/L: 17.3582

Surface and Volume Properties
Accessible surface: 649.058	Positive charged surface: 345.117	Negative charged surface: 280.195	Volume: 368.875
Hydrophobic surface: 620.336	Hydrophilic surface: 28.722

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.