MMsINC Database Search


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MMsINC code: MMs00413164

Type: Neutral
Formula: C₂₄H₂₇NO₂

SMILES:

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

InChI:

InChI=1/C24H27NO2/c1-15(2)17-9-11-19(12-10-17)23(25-24(27)16(3)4)22-20-8-6-5-7-18(20)13-14-21(22)26/h5-16,23,26H,1-4H3,(H,25,27)/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0349 kcal/mol

Physical Properties
Molecular Weight: 361.485 g/mol	logS: -6.7301	SlogP: 5.6259	Reactive groups: 0

Topological Properties
Globularity: 0.191818	Sterimol/B1: 4.10564	Sterimol/B2: 5.66947	Sterimol/B3: 5.68127
Sterimol/B4: 7.92608	Sterimol/L: 14.5237

Surface and Volume Properties
Accessible surface: 645.963	Positive charged surface: 394.137	Negative charged surface: 243.724	Volume: 376.25
Hydrophobic surface: 525.658	Hydrophilic surface: 120.305

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.