MMsINC Database Search


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MMsINC code: MMs01648790

Type: Neutral
Formula: C₂₅H₂₆N₂O₂

SMILES:

O=C(N(CC(=O)Nc1cccc(C)c1C)C)Cc1ccc(cc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.784 kcal/mol

Physical Properties
Molecular Weight: 386.495 g/mol	logS: -6.54369	SlogP: 4.61001	Reactive groups: 0

Topological Properties
Globularity: 0.0472582	Sterimol/B1: 3.19204	Sterimol/B2: 3.6055	Sterimol/B3: 3.90863
Sterimol/B4: 8.14206	Sterimol/L: 20.6251

Surface and Volume Properties
Accessible surface: 704.504	Positive charged surface: 426.698	Negative charged surface: 266.115	Volume: 396.75
Hydrophobic surface: 649.997	Hydrophilic surface: 54.507

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.