MMsINC Database Search


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MMsINC code: MMs01171511

Type: Tautomer
Formula: C₁₈H₃₁N₃O₃

SMILES:

o1c(C)c(cc1C)C(=O)N(CCCC)CCC(=O)NCCN(C)C

InChI:

InChI=1/C18H31N3O3/c1-6-7-10-21(11-8-17(22)19-9-12-20(4)5)18(23)16-13-14(2)24-15(16)3/h13H,6-12H2,1-5H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7512 kcal/mol

Physical Properties
Molecular Weight: 337.464 g/mol	logS: -2.64703	SlogP: 2.20664	Reactive groups: 0

Topological Properties
Globularity: 0.109071	Sterimol/B1: 2.36011	Sterimol/B2: 3.85827	Sterimol/B3: 5.16535
Sterimol/B4: 10.6676	Sterimol/L: 17.6344

Surface and Volume Properties
Accessible surface: 679.619	Positive charged surface: 516.008	Negative charged surface: 163.61	Volume: 356.75
Hydrophobic surface: 577.425	Hydrophilic surface: 102.194

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:

MMs01171510
COMGENEX-ZINC04951262