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MMsINC code: MMs02513192

Type: Neutral
Formula: C₂₀H₂₂N₄O₄

SMILES:

O1CC[N+]([O-])(CC1)CCCNc1c2c(nc3c1cccc3)cccc2[N+](=O)[O-]

InChI:

InChI=1/C20H22N4O4/c25-23(26)18-8-3-7-17-19(18)20(15-5-1-2-6-16(15)22-17)21-9-4-10-24(27)11-13-28-14-12-24/h1-3,5-8H,4,9-14H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.271 kcal/mol

Physical Properties
Molecular Weight: 382.42 g/mol	logS: -5.13122	SlogP: 3.443	Reactive groups: 0

Topological Properties
Globularity: 0.0591457	Sterimol/B1: 2.68066	Sterimol/B2: 3.57388	Sterimol/B3: 3.73285
Sterimol/B4: 9.59063	Sterimol/L: 16.181

Surface and Volume Properties
Accessible surface: 604.218	Positive charged surface: 381.961	Negative charged surface: 213.664	Volume: 351.5
Hydrophobic surface: 477.164	Hydrophilic surface: 127.054

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.