MMsINC Database Search


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MMsINC code: MMs00612288

Type: Neutral
Formula: C₁₅H₁₇NO

SMILES:

O=C(NC(C)(C)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C15H17NO/c1-15(2,3)16-14(17)13-10-6-8-11-7-4-5-9-12(11)13/h4-10H,1-3H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9408 kcal/mol

Physical Properties
Molecular Weight: 227.307 g/mol	logS: -4.39052	SlogP: 3.3681	Reactive groups: 0

Topological Properties
Globularity: 0.05849	Sterimol/B1: 2.42615	Sterimol/B2: 3.7027	Sterimol/B3: 4.80174
Sterimol/B4: 6.28568	Sterimol/L: 13.4233

Surface and Volume Properties
Accessible surface: 451.463	Positive charged surface: 268.763	Negative charged surface: 174.044	Volume: 240.375
Hydrophobic surface: 381.659	Hydrophilic surface: 69.804

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: no related molecules available.