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MMsINC code: MMs03576089

Type: Neutral
Formula: C₂₃H₂₅NO₃

SMILES:

O1C=2C(C=CC(=O)C=2CN2CCCCCC2)=C(O)C(c2ccccc2)=C1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.984 kcal/mol

Physical Properties
Molecular Weight: 363.457 g/mol	logS: -5.04694	SlogP: 4.5289	Reactive groups: 1

Topological Properties
Globularity: 0.119386	Sterimol/B1: 2.13014	Sterimol/B2: 2.52093	Sterimol/B3: 5.61857
Sterimol/B4: 8.11306	Sterimol/L: 16.7756

Surface and Volume Properties
Accessible surface: 604.684	Positive charged surface: 390.985	Negative charged surface: 209.929	Volume: 361.875
Hydrophobic surface: 534.624	Hydrophilic surface: 70.06

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03576090
PUBCHEM-ZINC06167175