MMsINC Database Search


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MMsINC code: MMs01390378

Type: Tautomer
Formula: C₁₇H₂₆N₂O₃

SMILES:

O(C(=O)C(NC(=O)c1ccc(cc1)C)C(C)C)CCN(C)C

InChI:

InChI=1/C17H26N2O3/c1-12(2)15(17(21)22-11-10-19(4)5)18-16(20)14-8-6-13(3)7-9-14/h6-9,12,15H,10-11H2,1-5H3,(H,18,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4808 kcal/mol

Physical Properties
Molecular Weight: 306.406 g/mol	logS: -3.04174	SlogP: 1.85422	Reactive groups: 0

Topological Properties
Globularity: 0.0557699	Sterimol/B1: 2.72911	Sterimol/B2: 3.45048	Sterimol/B3: 3.85159
Sterimol/B4: 6.76497	Sterimol/L: 18.2668

Surface and Volume Properties
Accessible surface: 597.642	Positive charged surface: 431.881	Negative charged surface: 165.761	Volume: 317.75
Hydrophobic surface: 510.183	Hydrophilic surface: 87.459

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs01390377
ENAMINE-ZINC03352318