MMsINC Database Search


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MMsINC code: MMs02871540

Type: Neutral
Formula: C₂₂H₁₇NO

SMILES:

Oc1ccc(cc1)-c1nc2c(cc(cc2)C)c(c1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.575 kcal/mol

Physical Properties
Molecular Weight: 311.384 g/mol	logS: -6.90695	SlogP: 5.58282	Reactive groups: 0

Topological Properties
Globularity: 0.0305807	Sterimol/B1: 2.93935	Sterimol/B2: 3.26842	Sterimol/B3: 3.29433
Sterimol/B4: 8.81488	Sterimol/L: 15.344

Surface and Volume Properties
Accessible surface: 570.198	Positive charged surface: 309.851	Negative charged surface: 247.092	Volume: 316.625
Hydrophobic surface: 499.136	Hydrophilic surface: 71.062

Pharmacophoric Properties
Hydrogen bond donors: 1	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.