MMsINC Database Search


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MMsINC code: MMs01460150

Type: Neutral
Formula: C₂₃H₂₄N₂O₃

SMILES:

O(C(=O)c1c2c(nc(-c3ccccc3)c1C)cccc2)CC(=O)NC(CC)C

InChI:

InChI=1/C23H24N2O3/c1-4-15(2)24-20(26)14-28-23(27)21-16(3)22(17-10-6-5-7-11-17)25-19-13-9-8-12-18(19)21/h5-13,15H,4,14H2,1-3H3,(H,24,26)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.38 kcal/mol

Physical Properties
Molecular Weight: 376.456 g/mol	logS: -5.93956	SlogP: 4.28172	Reactive groups: 0

Topological Properties
Globularity: 0.044134	Sterimol/B1: 3.40123	Sterimol/B2: 3.84936	Sterimol/B3: 3.87711
Sterimol/B4: 9.54725	Sterimol/L: 18.2071

Surface and Volume Properties
Accessible surface: 678.987	Positive charged surface: 403.892	Negative charged surface: 267.909	Volume: 376
Hydrophobic surface: 552.23	Hydrophilic surface: 126.757

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.