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MMsINC code: MMs02456950

Type: Ionized
Formula: C₂₄H₃₄N₄O₄+2

SMILES:

O=C1c2c(C(=O)c3c1cccc3)c(NCCC[NH2+]CCO)ccc2NCCC[NH2+]CCO

InChI:

InChI=1/C24H32N4O4/c29-15-13-25-9-3-11-27-19-7-8-20(28-12-4-10-26-14-16-30)22-21(19)23(31)17-5-1-2-6-18(17)24(22)32/h1-2,5-8,25-30H,3-4,9-16H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3507 kcal/mol

Physical Properties
Molecular Weight: 442.56 g/mol	logS: -2.96148	SlogP: -0.8226	Reactive groups: 0

Topological Properties
Globularity: 0.0108895	Sterimol/B1: 2.42738	Sterimol/B2: 2.82036	Sterimol/B3: 2.87741
Sterimol/B4: 10.8046	Sterimol/L: 24.0489

Surface and Volume Properties
Accessible surface: 808.201	Positive charged surface: 639.344	Negative charged surface: 168.858	Volume: 441.75
Hydrophobic surface: 588.571	Hydrophilic surface: 219.63

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 2
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Parent related molecule:

MMs02456949
NCID-ZINC05374358