MMsINC Database Search


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MMsINC code: MMs01666723

Type: Tautomer
Formula: C₁₇H₂₆N₂O₃

SMILES:

O(C(=O)c1c(C)c([nH]c1C)C(=O)CN1CCCCCCC1)C

InChI:

InChI=1/C17H26N2O3/c1-12-15(17(21)22-3)13(2)18-16(12)14(20)11-19-9-7-5-4-6-8-10-19/h18H,4-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.122 kcal/mol

Physical Properties
Molecular Weight: 306.406 g/mol	logS: -2.51055	SlogP: 2.86694	Reactive groups: 0

Topological Properties
Globularity: 0.0638126	Sterimol/B1: 2.2476	Sterimol/B2: 3.34772	Sterimol/B3: 4.30462
Sterimol/B4: 6.99194	Sterimol/L: 16.2198

Surface and Volume Properties
Accessible surface: 570.123	Positive charged surface: 426.732	Negative charged surface: 143.39	Volume: 310.75
Hydrophobic surface: 499.387	Hydrophilic surface: 70.736

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01666722
ENAMINE-ZINC06510255