MMsINC Database Search


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MMsINC code: MMs00520587

Type: Neutral
Formula: C₂₄H₂₃NO₂

SMILES:

O(CC)c1cc(ccc1OCC)-c1nc2c(c3c(cc2)cccc3)c(c1)C

InChI:

InChI=1/C24H23NO2/c1-4-26-22-13-11-18(15-23(22)27-5-2)21-14-16(3)24-19-9-7-6-8-17(19)10-12-20(24)25-21/h6-15H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.915 kcal/mol

Physical Properties
Molecular Weight: 357.453 g/mol	logS: -7.47558	SlogP: 6.16082	Reactive groups: 0

Topological Properties
Globularity: 0.0148833	Sterimol/B1: 2.66237	Sterimol/B2: 2.86497	Sterimol/B3: 3.24794
Sterimol/B4: 8.40771	Sterimol/L: 19.1765

Surface and Volume Properties
Accessible surface: 657.557	Positive charged surface: 407.473	Negative charged surface: 229.715	Volume: 363.375
Hydrophobic surface: 580.744	Hydrophilic surface: 76.813

Pharmacophoric Properties
Hydrogen bond donors: 0	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.