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COMGENEX-ZINC04420940

MMsINC code: MMs01138172

Type: Ionized
Formula: C₂₃H₃₇N₄O₂+

SMILES:

O=C(NCCC[NH+](C)C)c1cc(NC(=O)C2CCCCC2)ccc1N1CCCC1

InChI:

InChI=1/C23H36N4O2/c1-26(2)14-8-13-24-23(29)20-17-19(11-12-21(20)27-15-6-7-16-27)25-22(28)18-9-4-3-5-10-18/h11-12,17-18H,3-10,13-16H2,1-2H3,(H,24,29)(H,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4264 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 401.575 g/mol	logS: -4.14268	SlogP: 2.07	Reactive groups: 0

Topological Properties
Globularity: 0.0498977	Sterimol/B1: 2.6532	Sterimol/B2: 3.1812	Sterimol/B3: 4.50269
Sterimol/B4: 11.8269	Sterimol/L: 18.7293

Surface and Volume Properties
Accessible surface: 749.669	Positive charged surface: 613.127	Negative charged surface: 136.541	Volume: 422.5
Hydrophobic surface: 617.3	Hydrophilic surface: 132.369

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs01138171
COMGENEX-ZINC04420940