MMsINC Database Search


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MMsINC code: MMs03212772

Type: Neutral
Formula: C₂₂H₁₇NO₂

SMILES:

O(C)C1c2nc3c(c4c(cc3)cccc4)cc2-c2c(cccc2)C1O

InChI:

InChI=1/C22H17NO2/c1-25-22-20-18(15-8-4-5-9-16(15)21(22)24)12-17-14-7-3-2-6-13(14)10-11-19(17)23-20/h2-12,21-22,24H,1H3/t21-,22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.004 kcal/mol

Physical Properties
Molecular Weight: 327.383 g/mol	logS: -6.46666	SlogP: 4.9805	Reactive groups: 0

Topological Properties
Globularity: 0.0708914	Sterimol/B1: 2.25551	Sterimol/B2: 2.49712	Sterimol/B3: 5.817
Sterimol/B4: 8.86869	Sterimol/L: 14.8782

Surface and Volume Properties
Accessible surface: 559.972	Positive charged surface: 327.976	Negative charged surface: 207.339	Volume: 316.5
Hydrophobic surface: 497.793	Hydrophilic surface: 62.179

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.