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MMsINC code: MMs01131644

Type: Neutral
Formula: C₂₁H₃₁N₃O₃

SMILES:

O=C1N(CCCC(OC)=O)C(=Nc2c1cccc2)C(NCCCCCC)C

InChI:

InChI=1/C21H31N3O3/c1-4-5-6-9-14-22-16(2)20-23-18-12-8-7-11-17(18)21(26)24(20)15-10-13-19(25)27-3/h7-8,11-12,16,22H,4-6,9-10,13-15H2,1-3H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2088 kcal/mol

Physical Properties
Molecular Weight: 373.497 g/mol	logS: -4.74611	SlogP: 3.684	Reactive groups: 1

Topological Properties
Globularity: 0.0963064	Sterimol/B1: 2.92757	Sterimol/B2: 4.08204	Sterimol/B3: 5.635
Sterimol/B4: 10.5078	Sterimol/L: 19.0051

Surface and Volume Properties
Accessible surface: 716.197	Positive charged surface: 518.778	Negative charged surface: 197.419	Volume: 387
Hydrophobic surface: 579.221	Hydrophilic surface: 136.976

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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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Ions/Tautomers related molecules

MMs01131645
COMGENEX-ZINC04346373