MMsINC Database Search


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MMsINC code: MMs01047659

Type: Neutral
Formula: C₂₅H₃₂N₂O₂

SMILES:

O(C(C)C)CCCNC(=O)CCc1c2c(n(c1)Cc1ccc(cc1)C)cccc2

InChI:

InChI=1/C25H32N2O2/c1-19(2)29-16-6-15-26-25(28)14-13-22-18-27(24-8-5-4-7-23(22)24)17-21-11-9-20(3)10-12-21/h4-5,7-12,18-19H,6,13-17H2,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0469 kcal/mol

Physical Properties
Molecular Weight: 392.543 g/mol	logS: -4.89896	SlogP: 5.12829	Reactive groups: 0

Topological Properties
Globularity: 0.0293222	Sterimol/B1: 2.15623	Sterimol/B2: 2.95615	Sterimol/B3: 5.4803
Sterimol/B4: 8.27115	Sterimol/L: 24.1207

Surface and Volume Properties
Accessible surface: 771.705	Positive charged surface: 518.454	Negative charged surface: 248.434	Volume: 418.875
Hydrophobic surface: 654.715	Hydrophilic surface: 116.99

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.