MMsINC Database Search


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MMsINC code: MMs02302930

Type: Neutral
Formula: C₁₂H₁₈N₂O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)CCNCCCC

InChI:

InChI=1/C12H18N2O2/c1-2-3-9-13-10-8-11-4-6-12(7-5-11)14(15)16/h4-7,13H,2-3,8-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6488 kcal/mol

Physical Properties
Molecular Weight: 222.288 g/mol	logS: -3.02128	SlogP: 2.52697	Reactive groups: 0

Topological Properties
Globularity: 0.0463677	Sterimol/B1: 2.8744	Sterimol/B2: 3.59153	Sterimol/B3: 3.67336
Sterimol/B4: 3.71601	Sterimol/L: 17.1629

Surface and Volume Properties
Accessible surface: 486.212	Positive charged surface: 297.06	Negative charged surface: 189.152	Volume: 228.75
Hydrophobic surface: 362.798	Hydrophilic surface: 123.414

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02302931
NCID-ZINC01666800