MMsINC Database Search


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MMsINC code: MMs00349368

Type: Ionized
Formula: C₂₀H₂₉N₂O₄+

SMILES:

OC1=C(C(=O)C)C(N(CC[NH2+]CCO)C1=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C20H28N2O4/c1-13(24)16-17(14-5-7-15(8-6-14)20(2,3)4)22(19(26)18(16)25)11-9-21-10-12-23/h5-8,17,21,23,25H,9-12H2,1-4H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.599 kcal/mol

Physical Properties
Molecular Weight: 361.462 g/mol	logS: -3.66165	SlogP: 0.9197	Reactive groups: 1

Topological Properties
Globularity: 0.132751	Sterimol/B1: 1.969	Sterimol/B2: 2.51592	Sterimol/B3: 6.0478
Sterimol/B4: 9.33464	Sterimol/L: 16.2777

Surface and Volume Properties
Accessible surface: 662.469	Positive charged surface: 472.907	Negative charged surface: 189.562	Volume: 366.25
Hydrophobic surface: 426.299	Hydrophilic surface: 236.17

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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:

MMs00349363
ASINEX-ZINC04535661