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MMsINC code: MMs00942591

Type: Ionized
Formula: C₂₄H₂₉N₄O₂+

SMILES:

O=C1N(N=C(CC1)c1ccccc1)CC(=O)NCCC[NH+]1CCc2c(C1)cccc2

InChI:

InChI=1/C24H28N4O2/c29-23(18-28-24(30)12-11-22(26-28)20-8-2-1-3-9-20)25-14-6-15-27-16-13-19-7-4-5-10-21(19)17-27/h1-5,7-10H,6,11-18H2,(H,25,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8421 kcal/mol

Physical Properties
Molecular Weight: 405.522 g/mol	logS: -4.07535	SlogP: 1.42697	Reactive groups: 0

Topological Properties
Globularity: 0.0358869	Sterimol/B1: 2.82761	Sterimol/B2: 3.21022	Sterimol/B3: 4.51234
Sterimol/B4: 6.24101	Sterimol/L: 23.0865

Surface and Volume Properties
Accessible surface: 733.921	Positive charged surface: 503.039	Negative charged surface: 230.883	Volume: 412
Hydrophobic surface: 629.331	Hydrophilic surface: 104.59

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00942590
CHEMDIV-ZINC04688143