MMsINC Database Search


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MMsINC code: MMs02239894

Type: Neutral
Formula: C₁₈H₂₂N₄O₅

SMILES:

O(CCNC(=O)c1cc2[n+]([O-])c(C(=O)N3CCCC3)c([n+]([O-])c2cc1)C)
C

InChI:

InChI=1/C18H22N4O5/c1-12-16(18(24)20-8-3-4-9-20)22(26)15-11-13(5-6-14(15)21(12)25)17(23)19-7-10-27-2/h5-6,11H,3-4,7-10H2,1-2H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6253 kcal/mol

Physical Properties
Molecular Weight: 374.397 g/mol	logS: -2.69826	SlogP: 0.02722	Reactive groups: 0

Topological Properties
Globularity: 0.0335131	Sterimol/B1: 2.30505	Sterimol/B2: 3.75325	Sterimol/B3: 4.04432
Sterimol/B4: 7.35822	Sterimol/L: 19.4305

Surface and Volume Properties
Accessible surface: 636.328	Positive charged surface: 432.421	Negative charged surface: 203.906	Volume: 341.75
Hydrophobic surface: 508.541	Hydrophilic surface: 127.787

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.