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MMsINC code: MMs01172976

Type: Tautomer
Formula: C₂₁H₃₅N₃O₃

SMILES:

o1c(C)c(cc1C)C(=O)N(C(CC)C)CCC(=O)NCCN1CCCCC1

InChI:

InChI=1/C21H35N3O3/c1-5-16(2)24(21(26)19-15-17(3)27-18(19)4)13-9-20(25)22-10-14-23-11-7-6-8-12-23/h15-16H,5-14H2,1-4H3,(H,22,25)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5274 kcal/mol

Physical Properties
Molecular Weight: 377.529 g/mol	logS: -3.21317	SlogP: 3.12934	Reactive groups: 0

Topological Properties
Globularity: 0.0620903	Sterimol/B1: 2.51469	Sterimol/B2: 2.55384	Sterimol/B3: 5.7246
Sterimol/B4: 9.10465	Sterimol/L: 18.151

Surface and Volume Properties
Accessible surface: 683.101	Positive charged surface: 506.799	Negative charged surface: 176.302	Volume: 392.375
Hydrophobic surface: 584.819	Hydrophilic surface: 98.282

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

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Parent related molecule:

MMs01172975
COMGENEX-ZINC05074135