MMsINC Database Search


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MMsINC code: MMs01521811

Type: Neutral
Formula: C₁₈H₂₀N₆O₄

SMILES:

O=C(NCCC(=O)N1CCN(CC1)c1ncccn1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H20N6O4/c25-16(22-10-12-23(13-11-22)18-20-7-1-8-21-18)6-9-19-17(26)14-2-4-15(5-3-14)24(27)28/h1-5,7-8H,6,9-13H2,(H,19,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.751 kcal/mol

Physical Properties
Molecular Weight: 384.396 g/mol	logS: -3.64493	SlogP: 0.8535	Reactive groups: 0

Topological Properties
Globularity: 0.0265604	Sterimol/B1: 2.72441	Sterimol/B2: 3.18558	Sterimol/B3: 4.80286
Sterimol/B4: 6.51168	Sterimol/L: 21.5872

Surface and Volume Properties
Accessible surface: 655.105	Positive charged surface: 428.901	Negative charged surface: 226.204	Volume: 344.375
Hydrophobic surface: 467.038	Hydrophilic surface: 188.067

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 1

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Ions/Tautomers related molecules: no related molecules available.