MMsINC Database Search


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MMsINC code: MMs01432228

Type: Neutral
Formula: C₂₂H₁₇NO

SMILES:

Oc1ccc(cc1)-c1nc2c(cccc2)c(-c2ccccc2)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.739 kcal/mol

Physical Properties
Molecular Weight: 311.384 g/mol	logS: -6.5935	SlogP: 5.58282	Reactive groups: 0

Topological Properties
Globularity: 0.0676329	Sterimol/B1: 3.18312	Sterimol/B2: 3.35126	Sterimol/B3: 3.46572
Sterimol/B4: 8.5283	Sterimol/L: 15.0538

Surface and Volume Properties
Accessible surface: 553.108	Positive charged surface: 309.321	Negative charged surface: 236.764	Volume: 310.625
Hydrophobic surface: 484.643	Hydrophilic surface: 68.465

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.