MMsINC Database Search


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MMsINC code: MMs00548869

Type: Neutral
Formula: C₁₄H₂₁N₃O₃

SMILES:

OCCCNc1cc(N2CCCCC2)ccc1[N+](=O)[O-]

InChI:

InChI=1/C14H21N3O3/c18-10-4-7-15-13-11-12(5-6-14(13)17(19)20)16-8-2-1-3-9-16/h5-6,11,15,18H,1-4,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.4 kcal/mol

Physical Properties
Molecular Weight: 279.34 g/mol	logS: -2.65236	SlogP: 2.3794	Reactive groups: 0

Topological Properties
Globularity: 0.0406004	Sterimol/B1: 3.07264	Sterimol/B2: 3.26695	Sterimol/B3: 4.34131
Sterimol/B4: 6.63741	Sterimol/L: 14.964

Surface and Volume Properties
Accessible surface: 524.5	Positive charged surface: 362.15	Negative charged surface: 162.349	Volume: 270.125
Hydrophobic surface: 373.336	Hydrophilic surface: 151.164

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.