MMsINC Database Search


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MMsINC code: MMs01637852

Type: Neutral
Formula: C₁₄H₂₃NO

SMILES:

OC(CNC(C)(C)C)(C)c1ccc(cc1)C

InChI:

InChI=1/C14H23NO/c1-11-6-8-12(9-7-11)14(5,16)10-15-13(2,3)4/h6-9,15-16H,10H2,1-5H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4648 kcal/mol

Physical Properties
Molecular Weight: 221.344 g/mol	logS: -2.7056	SlogP: 2.90212	Reactive groups: 0

Topological Properties
Globularity: 0.104256	Sterimol/B1: 2.57099	Sterimol/B2: 3.65547	Sterimol/B3: 3.73701
Sterimol/B4: 5.41552	Sterimol/L: 14.389

Surface and Volume Properties
Accessible surface: 476.464	Positive charged surface: 304.61	Negative charged surface: 171.853	Volume: 250
Hydrophobic surface: 366.733	Hydrophilic surface: 109.731

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01637853
ENAMINE-ZINC05781177