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MMsINC code: MMs01891493

Type: Neutral
Formula: C₁₈H₂₅N₃O₃

SMILES:

O=C(N1CCCCC1)C1CCCN(C1)Cc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C18H25N3O3/c22-18(20-11-4-1-5-12-20)16-8-6-10-19(14-16)13-15-7-2-3-9-17(15)21(23)24/h2-3,7,9,16H,1,4-6,8,10-14H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1808 kcal/mol

Physical Properties
Molecular Weight: 331.416 g/mol	logS: -3.17615	SlogP: 3.0857	Reactive groups: 0

Topological Properties
Globularity: 0.0862549	Sterimol/B1: 3.02119	Sterimol/B2: 4.12134	Sterimol/B3: 4.99434
Sterimol/B4: 5.20202	Sterimol/L: 15.826

Surface and Volume Properties
Accessible surface: 556.495	Positive charged surface: 383.588	Negative charged surface: 172.907	Volume: 320.875
Hydrophobic surface: 472.18	Hydrophilic surface: 84.315

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01891494
IBS-ZINC04746215