MMsINC Database Search


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MMsINC code: MMs00228060

Type: Neutral
Formula: C₂₃H₁₉NO

SMILES:

O(C)c1ccccc1-c1nc2c(c3c1CCC3)c1c(cc2)cccc1

InChI:

InChI=1/C23H19NO/c1-25-21-12-5-4-9-19(21)23-18-11-6-10-17(18)22-16-8-3-2-7-15(16)13-14-20(22)24-23/h2-5,7-9,12-14H,6,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.673 kcal/mol

Physical Properties
Molecular Weight: 325.411 g/mol	logS: -7.34443	SlogP: 5.55224	Reactive groups: 0

Topological Properties
Globularity: 0.0658268	Sterimol/B1: 2.18736	Sterimol/B2: 2.36369	Sterimol/B3: 4.88843
Sterimol/B4: 8.54812	Sterimol/L: 16.2523

Surface and Volume Properties
Accessible surface: 572.871	Positive charged surface: 360.381	Negative charged surface: 193.761	Volume: 327.125
Hydrophobic surface: 554.36	Hydrophilic surface: 18.511

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.