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CHEMDIV-ZINC04057604

MMsINC code: MMs00924560

Type: Ionized
Formula: C₂₆H₃₃N₄O₂+

SMILES:

O=C1N(C)C(C(c2c1cccc2)C(=O)NCC[NH+](CC)CC)c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C26H32N4O2/c1-5-30(6-2)16-15-27-25(31)23-19-12-7-8-13-20(19)26(32)29(4)24(23)21-17-28(3)22-14-10-9-11-18(21)22/h7-14,17,23-24H,5-6,15-16H2,1-4H3,(H,27,31)/p+1/t23-,24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1238 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 433.576 g/mol	logS: -4.13575	SlogP: 2.5844	Reactive groups: 0

Topological Properties
Globularity: 0.241767	Sterimol/B1: 2.63458	Sterimol/B2: 5.72685	Sterimol/B3: 5.83222
Sterimol/B4: 7.38699	Sterimol/L: 16.0479

Surface and Volume Properties
Accessible surface: 686.019	Positive charged surface: 507.025	Negative charged surface: 178.423	Volume: 451.625
Hydrophobic surface: 572.295	Hydrophilic surface: 113.724

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00924559
CHEMDIV-ZINC04057604