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PHARMEK-ZINC04311045

MMsINC code: MMs02624336

Type: Ionized
Formula: C₂₃H₂₆N₃O₄+

SMILES:

O1CC[NH+](CC1)CCN1C(C(C(=O)c2ccc(cc2)C)=C(O)C1=O)c1cccnc1

InChI:

InChI=1/C23H25N3O4/c1-16-4-6-17(7-5-16)21(27)19-20(18-3-2-8-24-15-18)26(23(29)22(19)28)10-9-25-11-13-30-14-12-25/h2-8,15,20,28H,9-14H2,1H3/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.057 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 408.478 g/mol	logS: -3.24336	SlogP: 0.97892	Reactive groups: 1

Topological Properties
Globularity: 0.131049	Sterimol/B1: 2.71204	Sterimol/B2: 3.55296	Sterimol/B3: 6.64742
Sterimol/B4: 7.88643	Sterimol/L: 17.9414

Surface and Volume Properties
Accessible surface: 666.25	Positive charged surface: 471.848	Negative charged surface: 194.402	Volume: 394.75
Hydrophobic surface: 507.606	Hydrophilic surface: 158.644

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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:

MMs02624332
PHARMEK-ZINC04311045