MMsINC Database Search


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MMsINC code: MMs00413157

Type: Neutral
Formula: C₂₄H₂₇NO₂

SMILES:

Oc1ccc2c(cccc2)c1C(NC(=O)CCC)c1ccc(cc1)C(C)C

InChI:

InChI=1/C24H27NO2/c1-4-7-22(27)25-24(19-12-10-17(11-13-19)16(2)3)23-20-9-6-5-8-18(20)14-15-21(23)26/h5-6,8-16,24,26H,4,7H2,1-3H3,(H,25,27)/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3479 kcal/mol

Physical Properties
Molecular Weight: 361.485 g/mol	logS: -7.04355	SlogP: 5.77	Reactive groups: 0

Topological Properties
Globularity: 0.170278	Sterimol/B1: 2.35065	Sterimol/B2: 4.38895	Sterimol/B3: 5.31094
Sterimol/B4: 11.4365	Sterimol/L: 16.0828

Surface and Volume Properties
Accessible surface: 651.251	Positive charged surface: 410.127	Negative charged surface: 233.379	Volume: 378.5
Hydrophobic surface: 540.136	Hydrophilic surface: 111.115

Pharmacophoric Properties
Hydrogen bond donors: 2	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.