MMsINC Database Search


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MMsINC code: MMs00607152

Type: Neutral
Formula: C₂₁H₁₇NO₂

SMILES:

Oc1cc2c(n(c(C)c2C(=O)C)-c2c3c(ccc2)cccc3)cc1

InChI:

InChI=1/C21H17NO2/c1-13-21(14(2)23)18-12-16(24)10-11-20(18)22(13)19-9-5-7-15-6-3-4-8-17(15)19/h3-12,24H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.157 kcal/mol

Physical Properties
Molecular Weight: 315.372 g/mol	logS: -5.53424	SlogP: 5.00032	Reactive groups: 0

Topological Properties
Globularity: 0.225825	Sterimol/B1: 2.32729	Sterimol/B2: 4.62001	Sterimol/B3: 5.25357
Sterimol/B4: 8.32112	Sterimol/L: 13.691

Surface and Volume Properties
Accessible surface: 555.538	Positive charged surface: 306.493	Negative charged surface: 240.25	Volume: 311.625
Hydrophobic surface: 467.701	Hydrophilic surface: 87.837

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.