MMsINC Database Search


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MMsINC code: MMs02932592

Type: Neutral
Formula: C₂₃H₂₅NO₃

SMILES:

O(CCCOc1c2nc(ccc2ccc1)C)c1ccc(OC)cc1CC=C

InChI:

InChI=1/C23H25NO3/c1-4-7-19-16-20(25-3)12-13-21(19)26-14-6-15-27-22-9-5-8-18-11-10-17(2)24-23(18)22/h4-5,8-13,16H,1,6-7,14-15H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.102 kcal/mol

Physical Properties
Molecular Weight: 363.457 g/mol	logS: -5.59222	SlogP: 5.12819	Reactive groups: 0

Topological Properties
Globularity: 0.0154537	Sterimol/B1: 2.30123	Sterimol/B2: 3.24125	Sterimol/B3: 3.89063
Sterimol/B4: 8.62772	Sterimol/L: 20.0539

Surface and Volume Properties
Accessible surface: 705.791	Positive charged surface: 477.999	Negative charged surface: 222.2	Volume: 375.625
Hydrophobic surface: 627.172	Hydrophilic surface: 78.619

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.