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CHEMDIV-ZINC04734308

MMsINC code: MMs00946211

Type: Ionized
Formula: C₂₄H₂₉N₄O₂+

SMILES:

O(C)c1ccc(Nc2ncc(c3c2cccc3)C(=O)NCCC[NH+]2CCCC2)cc1

InChI:

InChI=1/C24H28N4O2/c1-30-19-11-9-18(10-12-19)27-23-21-8-3-2-7-20(21)22(17-26-23)24(29)25-13-6-16-28-14-4-5-15-28/h2-3,7-12,17H,4-6,13-16H2,1H3,(H,25,29)(H,26,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4562 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 405.522 g/mol	logS: -4.76036	SlogP: 2.7856	Reactive groups: 0

Topological Properties
Globularity: 0.0403763	Sterimol/B1: 2.12157	Sterimol/B2: 3.51249	Sterimol/B3: 4.86675
Sterimol/B4: 11.4875	Sterimol/L: 21.0961

Surface and Volume Properties
Accessible surface: 747.534	Positive charged surface: 551.081	Negative charged surface: 185.363	Volume: 412.375
Hydrophobic surface: 649.16	Hydrophilic surface: 98.374

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00946210
CHEMDIV-ZINC04734308