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MMsINC code: MMs02464049

Type: Ionized
Formula: C₂₄H₃₄N₄O₄+2

SMILES:

O=C1c2c(cccc2NCCC[NH2+]CCO)C(=O)c2c1cccc2NCCC[NH2+]CCO

InChI:

InChI=1/C24H32N4O4/c29-15-13-25-9-3-11-27-19-7-1-5-17-21(19)24(32)18-6-2-8-20(22(18)23(17)31)28-12-4-10-26-14-16-30/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)=83.9968 kcal/mol

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

Topological Properties
Globularity: 0.00957133	Sterimol/B1: 2.41686	Sterimol/B2: 2.57298	Sterimol/B3: 3.28563
Sterimol/B4: 9.70924	Sterimol/L: 26.0435

Surface and Volume Properties
Accessible surface: 807.538	Positive charged surface: 643.143	Negative charged surface: 164.395	Volume: 440.25
Hydrophobic surface: 587.783	Hydrophilic surface: 219.755

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:

MMs02464048
NCID-ZINC05461892