MMsINC Database Search


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MMsINC code: MMs01193782

Type: Neutral
Formula: C₂₅H₃₅N₃O₂

SMILES:

O=C(N(Cc1cc(NC(=O)CC(C)C)ccc1N(C)C)C(C)C)c1cc(ccc1)C

InChI:

InChI=1/C25H35N3O2/c1-17(2)13-24(29)26-22-11-12-23(27(6)7)21(15-22)16-28(18(3)4)25(30)20-10-8-9-19(5)14-20/h8-12,14-15,17-18H,13,16H2,1-7H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.91 kcal/mol

Physical Properties
Molecular Weight: 409.574 g/mol	logS: -5.69033	SlogP: 5.36282	Reactive groups: 0

Topological Properties
Globularity: 0.169658	Sterimol/B1: 2.40413	Sterimol/B2: 2.56594	Sterimol/B3: 6.34921
Sterimol/B4: 12.8215	Sterimol/L: 15.6306

Surface and Volume Properties
Accessible surface: 725.748	Positive charged surface: 516.373	Negative charged surface: 209.375	Volume: 434.875
Hydrophobic surface: 598.269	Hydrophilic surface: 127.479

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.