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MMsINC code: MMs02752995

Type: Neutral
Formula: C₂₅H₂₇NO₃

SMILES:

O(Cc1ccc(cc1)C(OCCN1CCCCC1)=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C25H27NO3/c27-25(28-17-16-26-14-4-1-5-15-26)22-10-8-20(9-11-22)19-29-24-13-12-21-6-2-3-7-23(21)18-24/h2-3,6-13,18H,1,4-5,14-17,19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1178 kcal/mol

Physical Properties
Molecular Weight: 389.495 g/mol	logS: -6.11481	SlogP: 5.3279	Reactive groups: 0

Topological Properties
Globularity: 0.0409759	Sterimol/B1: 3.62397	Sterimol/B2: 3.78041	Sterimol/B3: 3.87391
Sterimol/B4: 6.65847	Sterimol/L: 20.8121

Surface and Volume Properties
Accessible surface: 733.239	Positive charged surface: 475.814	Negative charged surface: 246.354	Volume: 395
Hydrophobic surface: 688.251	Hydrophilic surface: 44.988

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

MMs02752996
PUBCHEM-ZINC00998824