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MMsINC code: MMs01213444

Type: Tautomer
Formula: C₁₇H₂₆N₂O₃

SMILES:

O(C(=O)c1[nH]c(C)c(C(=O)CN(C)C2CCCCC2)c1C)C

InChI:

InChI=1/C17H26N2O3/c1-11-15(12(2)18-16(11)17(21)22-4)14(20)10-19(3)13-8-6-5-7-9-13/h13,18H,5-10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.012 kcal/mol

Physical Properties
Molecular Weight: 306.406 g/mol	logS: -2.51055	SlogP: 2.86534	Reactive groups: 0

Topological Properties
Globularity: 0.0780682	Sterimol/B1: 2.12217	Sterimol/B2: 3.0556	Sterimol/B3: 5.22639
Sterimol/B4: 7.21555	Sterimol/L: 17.702

Surface and Volume Properties
Accessible surface: 574.091	Positive charged surface: 432.873	Negative charged surface: 141.218	Volume: 314.75
Hydrophobic surface: 479.858	Hydrophilic surface: 94.233

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

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Parent related molecule:

MMs01213443
COMGENEX-ZINC06834311