MMsINC Database Search


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MMsINC code: MMs00700566

Type: Neutral
Formula: C₂₅H₂₁NO

SMILES:

O=C(CC(Nc1cc2c(cc1)cccc2)c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H21NO/c27-25(21-12-5-2-6-13-21)18-24(20-10-3-1-4-11-20)26-23-16-15-19-9-7-8-14-22(19)17-23/h1-17,24,26H,18H2/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.684 kcal/mol

Physical Properties
Molecular Weight: 351.449 g/mol	logS: -6.80829	SlogP: 6.3615	Reactive groups: 0

Topological Properties
Globularity: 0.0994593	Sterimol/B1: 2.52394	Sterimol/B2: 3.54359	Sterimol/B3: 4.35585
Sterimol/B4: 10.5881	Sterimol/L: 17.509

Surface and Volume Properties
Accessible surface: 647.974	Positive charged surface: 345.784	Negative charged surface: 291.213	Volume: 363.75
Hydrophobic surface: 617.227	Hydrophilic surface: 30.747

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.