MMsINC Database Search


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MMsINC code: MMs01660237

Type: Neutral
Formula: C₂₅H₁₇NO₂

SMILES:

O(C(=O)Cc1c2c(ccc1)cccc2)c1ccc(cc1)-c1ccc(cc1)C#N

InChI:

InChI=1/C25H17NO2/c26-17-18-8-10-19(11-9-18)20-12-14-23(15-13-20)28-25(27)16-22-6-3-5-21-4-1-2-7-24(21)22/h1-15H,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.466 kcal/mol

Physical Properties
Molecular Weight: 363.416 g/mol	logS: -8.2156	SlogP: 5.52655	Reactive groups: 0

Topological Properties
Globularity: 0.0752785	Sterimol/B1: 2.46155	Sterimol/B2: 3.19154	Sterimol/B3: 4.71459
Sterimol/B4: 7.32812	Sterimol/L: 19.288

Surface and Volume Properties
Accessible surface: 647.071	Positive charged surface: 313.694	Negative charged surface: 313.049	Volume: 359.5
Hydrophobic surface: 542.021	Hydrophilic surface: 105.05

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: 1

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Ions/Tautomers related molecules: no related molecules available.