MMsINC Database Search


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MMsINC code: MMs02960378

Type: Ionized
Formula: C₁₂H₁₉N₂O₃+

SMILES:

O(CCC[NH2+]Cc1ccc([N+](=O)[O-])cc1)CC

InChI:

InChI=1/C12H18N2O3/c1-2-17-9-3-8-13-10-11-4-6-12(7-5-11)14(15)16/h4-7,13H,2-3,8-10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8846 kcal/mol

Physical Properties
Molecular Weight: 239.295 g/mol	logS: -2.56284	SlogP: 1.3512	Reactive groups: 0

Topological Properties
Globularity: 0.0555364	Sterimol/B1: 2.11463	Sterimol/B2: 3.65137	Sterimol/B3: 3.65732
Sterimol/B4: 4.87506	Sterimol/L: 18.0218

Surface and Volume Properties
Accessible surface: 514.5	Positive charged surface: 342.055	Negative charged surface: 172.445	Volume: 241.25
Hydrophobic surface: 372.255	Hydrophilic surface: 142.245

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02960377
PUBCHEM-ZINC02923950