MMsINC Database Search


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MMsINC code: MMs02302889

Type: Neutral
Formula: C₁₂H₁₈N₂O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)CCNCC(C)C

InChI:

InChI=1/C12H18N2O2/c1-10(2)9-13-8-7-11-3-5-12(6-4-11)14(15)16/h3-6,10,13H,7-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3661 kcal/mol

Physical Properties
Molecular Weight: 222.288 g/mol	logS: -2.70783	SlogP: 2.38287	Reactive groups: 0

Topological Properties
Globularity: 0.0588759	Sterimol/B1: 2.38801	Sterimol/B2: 2.7678	Sterimol/B3: 4.44183
Sterimol/B4: 4.45212	Sterimol/L: 16.0523

Surface and Volume Properties
Accessible surface: 477.488	Positive charged surface: 290.283	Negative charged surface: 187.205	Volume: 230
Hydrophobic surface: 341.101	Hydrophilic surface: 136.387

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

MMs02302890
NCID-ZINC01666771