MMsINC Database Search


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MMsINC code: MMs02638905

Type: Neutral
Formula: C₁₄H₂₁N₃O₂

SMILES:

O=[N+]([O-])c1cc(ccc1)CN(C)C1CCN(CC1)C

InChI:

InChI=1/C14H21N3O2/c1-15-8-6-13(7-9-15)16(2)11-12-4-3-5-14(10-12)17(18)19/h3-5,10,13H,6-9,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.849 kcal/mol

Physical Properties
Molecular Weight: 263.341 g/mol	logS: -2.49683	SlogP: 2.3872	Reactive groups: 0

Topological Properties
Globularity: 0.0780505	Sterimol/B1: 3.18333	Sterimol/B2: 3.55246	Sterimol/B3: 4.28397
Sterimol/B4: 4.68439	Sterimol/L: 15.6999

Surface and Volume Properties
Accessible surface: 490.392	Positive charged surface: 344.865	Negative charged surface: 145.527	Volume: 263.5
Hydrophobic surface: 402.69	Hydrophilic surface: 87.702

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

MMs02638906
PUBCHEM-ZINC00201850