MMsINC Database Search


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MMsINC code: MMs00907860

Type: Neutral
Formula: C₂₅H₂₈N₂O₂

SMILES:

O(C)c1ccc(cc1)-c1nc2c(cc(cc2)C(C)C)c(c1)C(=O)NC1CCCC1

InChI:

InChI=1/C25H28N2O2/c1-16(2)18-10-13-23-21(14-18)22(25(28)26-19-6-4-5-7-19)15-24(27-23)17-8-11-20(29-3)12-9-17/h8-16,19H,4-7H2,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.98 kcal/mol

Physical Properties
Molecular Weight: 388.511 g/mol	logS: -7.02539	SlogP: 5.7062	Reactive groups: 0

Topological Properties
Globularity: 0.0470321	Sterimol/B1: 2.41828	Sterimol/B2: 4.63575	Sterimol/B3: 4.80313
Sterimol/B4: 9.98802	Sterimol/L: 18.4246

Surface and Volume Properties
Accessible surface: 709.313	Positive charged surface: 477.552	Negative charged surface: 220.941	Volume: 397.5
Hydrophobic surface: 614.886	Hydrophilic surface: 94.427

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

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Ions/Tautomers related molecules: no related molecules available.