MMsINC Database Search


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MMsINC code: MMs01713766

Type: Neutral
Formula: C₁₈H₂₃N₃O₄

SMILES:

O=C1NC(C(C(=O)N(CC)CC)=C(N1)C)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C18H23N3O4/c1-5-21(6-2)16(22)14-11(3)19-18(24)20-15(14)12-7-9-13(10-8-12)17(23)25-4/h7-10,15H,5-6H2,1-4H3,(H2,19,20,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0926 kcal/mol

Physical Properties
Molecular Weight: 345.399 g/mol	logS: -3.21212	SlogP: 2.065	Reactive groups: 0

Topological Properties
Globularity: 0.11539	Sterimol/B1: 2.48092	Sterimol/B2: 3.52364	Sterimol/B3: 4.40511
Sterimol/B4: 10.0092	Sterimol/L: 15.9648

Surface and Volume Properties
Accessible surface: 586.909	Positive charged surface: 403.338	Negative charged surface: 183.571	Volume: 331.25
Hydrophobic surface: 397.018	Hydrophilic surface: 189.891

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Ions/Tautomers related molecules: no related molecules available.