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CHEMDIV-ZINC04733586

MMsINC code: MMs00945888

Type: Ionized
Formula: C₂₄H₃₃N₄O₄+

SMILES:

O(C)c1cc2c(cc1OC)C(=O)N(C)C(C2C(=O)NCC[NH+](CC)CC)c1cccnc1

InChI:

InChI=1/C24H32N4O4/c1-6-28(7-2)12-11-26-23(29)21-17-13-19(31-4)20(32-5)14-18(17)24(30)27(3)22(21)16-9-8-10-25-15-16/h8-10,13-15,21-22H,6-7,11-12H2,1-5H3,(H,26,29)/p+1/t21-,22+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2025 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 441.552 g/mol	logS: -2.79446	SlogP: 1.1457	Reactive groups: 0

Topological Properties
Globularity: 0.217061	Sterimol/B1: 2.93942	Sterimol/B2: 4.39702	Sterimol/B3: 6.66393
Sterimol/B4: 8.46852	Sterimol/L: 17.3675

Surface and Volume Properties
Accessible surface: 747.497	Positive charged surface: 594.808	Negative charged surface: 152.689	Volume: 445.375
Hydrophobic surface: 607.101	Hydrophilic surface: 140.396

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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:

MMs00945887
CHEMDIV-ZINC04733586