MMsINC Database Search


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MMsINC code: MMs02254483

Type: Neutral
Formula: C₁₃H₁₉NO

SMILES:

O=C(CCNC(C)(C)C)c1ccccc1

InChI:

InChI=1/C13H19NO/c1-13(2,3)14-10-9-12(15)11-7-5-4-6-8-11/h4-8,14H,9-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2251 kcal/mol

Physical Properties
Molecular Weight: 205.301 g/mol	logS: -2.32028	SlogP: 2.6475	Reactive groups: 0

Topological Properties
Globularity: 0.0527342	Sterimol/B1: 2.39794	Sterimol/B2: 3.01823	Sterimol/B3: 4.72666
Sterimol/B4: 4.84801	Sterimol/L: 14.9868

Surface and Volume Properties
Accessible surface: 459.972	Positive charged surface: 288.852	Negative charged surface: 171.121	Volume: 226.5
Hydrophobic surface: 357.825	Hydrophilic surface: 102.147

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02254484
NCID-ZINC01601578