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CHEMBLOCK-ZINC04625513

MMsINC code: MMs00565341

Type: Ionized
Formula: C₂₄H₂₈N₃O₃+

SMILES:

O=C1/C(=C(\O)/c2ccccc2)/C(N(CCN2CC[NH2+]CC2)C1=O)c1ccc(cc1)C

InChI:

InChI=1/C24H27N3O3/c1-17-7-9-18(10-8-17)21-20(22(28)19-5-3-2-4-6-19)23(29)24(30)27(21)16-15-26-13-11-25-12-14-26/h2-10,21,25,28H,11-16H2,1H3/p+1/b22-20+/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.368 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 406.506 g/mol	logS: -4.1258	SlogP: 1.39122	Reactive groups: 1

Topological Properties
Globularity: 0.101321	Sterimol/B1: 2.00435	Sterimol/B2: 3.71964	Sterimol/B3: 4.49434
Sterimol/B4: 11.8925	Sterimol/L: 17.9284

Surface and Volume Properties
Accessible surface: 715.335	Positive charged surface: 498.52	Negative charged surface: 216.815	Volume: 409.125
Hydrophobic surface: 556.674	Hydrophilic surface: 158.661

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00565334
CHEMBLOCK-ZINC04625513