MMsINC Database Search


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MMsINC code: MMs03447238

Type: Neutral
Formula: C₁₅H₂₁NO

SMILES:

O=C(NCC)\C=C/c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C15H21NO/c1-5-16-14(17)11-8-12-6-9-13(10-7-12)15(2,3)4/h6-11H,5H2,1-4H3,(H,16,17)/b11-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6037 kcal/mol

Physical Properties
Molecular Weight: 231.339 g/mol	logS: -4.38362	SlogP: 3.1334	Reactive groups: 0

Topological Properties
Globularity: 0.0751359	Sterimol/B1: 2.53206	Sterimol/B2: 3.36837	Sterimol/B3: 3.59689
Sterimol/B4: 6.93551	Sterimol/L: 14.5943

Surface and Volume Properties
Accessible surface: 497.754	Positive charged surface: 342.688	Negative charged surface: 155.066	Volume: 254.625
Hydrophobic surface: 391.02	Hydrophilic surface: 106.734

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.