MMsINC Database Search


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MMsINC code: MMs00787782

Type: Neutral
Formula: C₂₅H₂₁NO₂

SMILES:

O(C)c1ccc(cc1)C(=O)\C=C\c1c2c(n(c1)Cc1ccccc1)cccc2

InChI:

InChI=1/C25H21NO2/c1-28-22-14-11-20(12-15-22)25(27)16-13-21-18-26(17-19-7-3-2-4-8-19)24-10-6-5-9-23(21)24/h2-16,18H,17H2,1H3/b16-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.648 kcal/mol

Physical Properties
Molecular Weight: 367.448 g/mol	logS: -5.9657	SlogP: 5.8607	Reactive groups: 1

Topological Properties
Globularity: 0.0426091	Sterimol/B1: 3.1842	Sterimol/B2: 3.79497	Sterimol/B3: 4.3598
Sterimol/B4: 8.34028	Sterimol/L: 17.6095

Surface and Volume Properties
Accessible surface: 667.877	Positive charged surface: 369.837	Negative charged surface: 292.042	Volume: 375.25
Hydrophobic surface: 599.969	Hydrophilic surface: 67.908

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.