MMsINC Database Search


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MMsINC code: MMs01107955

Type: Neutral
Formula: C₂₄H₃₀N₄O₅

SMILES:

O1CCN(CC1)c1cc(N2CCN(CC2)C(=O)c2cc(OCCC)ccc2)ccc1[N+](=O)[O-
]

InChI:

InChI=1/C24H30N4O5/c1-2-14-33-21-5-3-4-19(17-21)24(29)27-10-8-25(9-11-27)20-6-7-22(28(30)31)23(18-20)26-12-15-32-16-13-26/h3-7,17-18H,2,8-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=266.802 kcal/mol

Physical Properties
Molecular Weight: 454.527 g/mol	logS: -4.88409	SlogP: 3.1826	Reactive groups: 0

Topological Properties
Globularity: 0.0574194	Sterimol/B1: 2.58285	Sterimol/B2: 3.70586	Sterimol/B3: 5.53094
Sterimol/B4: 8.14341	Sterimol/L: 20.9539

Surface and Volume Properties
Accessible surface: 751.96	Positive charged surface: 524.771	Negative charged surface: 227.188	Volume: 427.375
Hydrophobic surface: 588.141	Hydrophilic surface: 163.819

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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: 0

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Ions/Tautomers related molecules: no related molecules available.