MMsINC Database Search


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MMsINC code: MMs01695961

Type: Tautomer
Formula: C₁₇H₂₅N₃O₃

SMILES:

O1CCN(CC1)C(CNC(=O)CNC(=O)c1ccccc1)(C)C

InChI:

InChI=1/C17H25N3O3/c1-17(2,20-8-10-23-11-9-20)13-19-15(21)12-18-16(22)14-6-4-3-5-7-14/h3-7H,8-13H2,1-2H3,(H,18,22)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2532 kcal/mol

Physical Properties
Molecular Weight: 319.405 g/mol	logS: -2.54737	SlogP: 0.6434	Reactive groups: 0

Topological Properties
Globularity: 0.0699442	Sterimol/B1: 2.53079	Sterimol/B2: 3.69761	Sterimol/B3: 4.22097
Sterimol/B4: 6.20429	Sterimol/L: 17.9305

Surface and Volume Properties
Accessible surface: 591.35	Positive charged surface: 406.836	Negative charged surface: 184.514	Volume: 318.125
Hydrophobic surface: 459.877	Hydrophilic surface: 131.473

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs01695960
ENAMINE-ZINC06784874