MMsINC Database Search


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MMsINC code: MMs00614713

Type: Neutral
Formula: C₁₄H₂₁NO

SMILES:

O=C(NC(C)C)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C14H21NO/c1-10(2)15-13(16)11-6-8-12(9-7-11)14(3,4)5/h6-10H,1-5H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8258 kcal/mol

Physical Properties
Molecular Weight: 219.328 g/mol	logS: -4.20501	SlogP: 3.1223	Reactive groups: 0

Topological Properties
Globularity: 0.0647299	Sterimol/B1: 2.57571	Sterimol/B2: 2.89062	Sterimol/B3: 4.28551
Sterimol/B4: 5.28722	Sterimol/L: 14.4822

Surface and Volume Properties
Accessible surface: 476.19	Positive charged surface: 309.235	Negative charged surface: 166.956	Volume: 246.375
Hydrophobic surface: 346.752	Hydrophilic surface: 129.438

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.