MMsINC Database Search


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MMsINC code: MMs00691585

Type: Neutral
Formula: C₂₂H₁₇NO

SMILES:

O(C)c1ccc2c(cccc2)c1\C=C\c1c2c(ncc1)cccc2

InChI:

InChI=1/C22H17NO/c1-24-22-13-11-16-6-2-3-7-18(16)20(22)12-10-17-14-15-23-21-9-5-4-8-19(17)21/h2-15H,1H3/b12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.708 kcal/mol

Physical Properties
Molecular Weight: 311.384 g/mol	logS: -6.46241	SlogP: 5.567	Reactive groups: 0

Topological Properties
Globularity: 0.0746243	Sterimol/B1: 1.969	Sterimol/B2: 2.47731	Sterimol/B3: 4.74059
Sterimol/B4: 8.92789	Sterimol/L: 15.691

Surface and Volume Properties
Accessible surface: 570.767	Positive charged surface: 343.989	Negative charged surface: 210.833	Volume: 317.625
Hydrophobic surface: 546.884	Hydrophilic surface: 23.883

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.