MMsINC Database Search


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MMsINC code: MMs01181666

Type: Neutral
Formula: C₂₄H₂₅NO₃

SMILES:

o1cccc1CN(C(=O)c1c2OCCc2ccc1)C(CCc1ccccc1)C

InChI:

InChI=1/C24H25NO3/c1-18(12-13-19-7-3-2-4-8-19)25(17-21-10-6-15-27-21)24(26)22-11-5-9-20-14-16-28-23(20)22/h2-11,15,18H,12-14,16-17H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.59 kcal/mol

Physical Properties
Molecular Weight: 375.468 g/mol	logS: -5.53709	SlogP: 5.14454	Reactive groups: 0

Topological Properties
Globularity: 0.161342	Sterimol/B1: 2.27224	Sterimol/B2: 4.75599	Sterimol/B3: 6.23339
Sterimol/B4: 8.73994	Sterimol/L: 15.2722

Surface and Volume Properties
Accessible surface: 642.789	Positive charged surface: 388.308	Negative charged surface: 254.481	Volume: 376.25
Hydrophobic surface: 583.272	Hydrophilic surface: 59.517

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

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.