MMsINC Database Search


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MMsINC code: MMs01263933

Type: Neutral
Formula: C₂₅H₂₆N₂O₃

SMILES:

O(C(=O)c1ccc(N(CC)CC)cc1)CC(=O)Nc1ccccc1-c1ccccc1

InChI:

InChI=1/C25H26N2O3/c1-3-27(4-2)21-16-14-20(15-17-21)25(29)30-18-24(28)26-23-13-9-8-12-22(23)19-10-6-5-7-11-19/h5-17H,3-4,18H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.535 kcal/mol

Physical Properties
Molecular Weight: 402.494 g/mol	logS: -6.77125	SlogP: 4.9953	Reactive groups: 0

Topological Properties
Globularity: 0.031609	Sterimol/B1: 1.969	Sterimol/B2: 4.32592	Sterimol/B3: 5.58068
Sterimol/B4: 7.02424	Sterimol/L: 20.5247

Surface and Volume Properties
Accessible surface: 729.501	Positive charged surface: 442.214	Negative charged surface: 283.155	Volume: 405.375
Hydrophobic surface: 597.733	Hydrophilic surface: 131.768

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.