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CHEMDIV-ZINC04734052

MMsINC code: MMs00946151

Type: Ionized
Formula: C₂₇H₃₉N₄O₄+

SMILES:

O(C)c1cc2c(cc1OC)C(=O)N(C)C(C2C(=O)NCCC[NH+](CCC)CCC)c1cccnc
1

InChI:

InChI=1/C27H38N4O4/c1-6-13-31(14-7-2)15-9-12-29-26(32)24-20-16-22(34-4)23(35-5)17-21(20)27(33)30(3)25(24)19-10-8-11-28-18-19/h8,10-11,16-18,24-25H,6-7,9,12-15H2,1-5H3,(H,29,32)/p+1/t24-,25+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4086 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 483.633 g/mol	logS: -3.39977	SlogP: 2.316	Reactive groups: 0

Topological Properties
Globularity: 0.199395	Sterimol/B1: 2.19505	Sterimol/B2: 6.38093	Sterimol/B3: 7.11727
Sterimol/B4: 9.0006	Sterimol/L: 17.5945

Surface and Volume Properties
Accessible surface: 861.273	Positive charged surface: 689.361	Negative charged surface: 171.912	Volume: 496.5
Hydrophobic surface: 720.32	Hydrophilic surface: 140.953

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: 0

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Parent related molecule:

MMs00946150
CHEMDIV-ZINC04734052