MMsINC Database Search


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MMsINC code: MMs00348940

Type: Neutral
Formula: C₁₈H₂₅N₃O₄

SMILES:

O=C1C(C(=O)C)C(N(CCNCCO)C1=O)c1ccc(N(C)C)cc1

InChI:

InChI=1/C18H25N3O4/c1-12(23)15-16(13-4-6-14(7-5-13)20(2)3)21(18(25)17(15)24)10-8-19-9-11-22/h4-7,15-16,19,22H,8-11H2,1-3H3/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7285 kcal/mol

Physical Properties
Molecular Weight: 347.415 g/mol	logS: -1.49221	SlogP: 0.0876	Reactive groups: 0

Topological Properties
Globularity: 0.155208	Sterimol/B1: 2.36678	Sterimol/B2: 2.49079	Sterimol/B3: 5.85173
Sterimol/B4: 10.9691	Sterimol/L: 15.2553

Surface and Volume Properties
Accessible surface: 640.307	Positive charged surface: 461.79	Negative charged surface: 178.516	Volume: 338.875
Hydrophobic surface: 464.056	Hydrophilic surface: 176.251

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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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