MMsINC Database Search


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MMsINC code: MMs00361659

Type: Neutral
Formula: C₁₈H₂₅N₃O₃

SMILES:

O=C(N1CCN(CC1)C1CCCCCC1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H25N3O3/c22-18(15-7-9-17(10-8-15)21(23)24)20-13-11-19(12-14-20)16-5-3-1-2-4-6-16/h7-10,16H,1-6,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.188 kcal/mol

Physical Properties
Molecular Weight: 331.416 g/mol	logS: -4.24834	SlogP: 3.0754	Reactive groups: 0

Topological Properties
Globularity: 0.0836228	Sterimol/B1: 2.73663	Sterimol/B2: 4.24172	Sterimol/B3: 4.5463
Sterimol/B4: 4.85425	Sterimol/L: 17.463

Surface and Volume Properties
Accessible surface: 570.512	Positive charged surface: 367.962	Negative charged surface: 202.551	Volume: 318.625
Hydrophobic surface: 452.811	Hydrophilic surface: 117.701

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs00361660
ASINEX-ZINC04700149