MMsINC Database Search


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MMsINC code: MMs01278129

Type: Neutral
Formula: C₂₅H₂₆N₂O₂

SMILES:

O=C(N(CC(=O)Nc1cc(ccc1C)C)C)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H26N2O2/c1-18-14-15-19(2)22(16-18)26-23(28)17-27(3)25(29)24(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-16,24H,17H2,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.333 kcal/mol

Physical Properties
Molecular Weight: 386.495 g/mol	logS: -5.75977	SlogP: 4.53244	Reactive groups: 0

Topological Properties
Globularity: 0.0931434	Sterimol/B1: 2.84213	Sterimol/B2: 3.4081	Sterimol/B3: 5.7265
Sterimol/B4: 7.99874	Sterimol/L: 16.5804

Surface and Volume Properties
Accessible surface: 688.305	Positive charged surface: 429.189	Negative charged surface: 259.116	Volume: 395.375
Hydrophobic surface: 641.43	Hydrophilic surface: 46.875

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.