MMsINC Database Search


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MMsINC code: MMs00099310

Type: Neutral
Formula: C₂₂H₁₉NO₂

SMILES:

O(CC)c1cc(ccc1O)-c1nc2c(c3c(cc2)cccc3)c(c1)C

InChI:

InChI=1/C22H19NO2/c1-3-25-21-13-16(9-11-20(21)24)19-12-14(2)22-17-7-5-4-6-15(17)8-10-18(22)23-19/h4-13,24H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.099 kcal/mol

Physical Properties
Molecular Weight: 329.399 g/mol	logS: -6.73604	SlogP: 5.46772	Reactive groups: 0

Topological Properties
Globularity: 0.0152377	Sterimol/B1: 2.51152	Sterimol/B2: 2.63239	Sterimol/B3: 2.70908
Sterimol/B4: 8.15434	Sterimol/L: 16.6798

Surface and Volume Properties
Accessible surface: 598.747	Positive charged surface: 349.783	Negative charged surface: 228.563	Volume: 326.875
Hydrophobic surface: 502.075	Hydrophilic surface: 96.672

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.