MMsINC Database Search


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MMsINC code: MMs02255081

Type: Neutral
Formula: C₁₃H₂₁NO

SMILES:

OC(C(NC)c1ccccc1)(CC)CC

InChI:

InChI=1/C13H21NO/c1-4-13(15,5-2)12(14-3)11-9-7-6-8-10-11/h6-10,12,14-15H,4-5H2,1-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8271 kcal/mol

Physical Properties
Molecular Weight: 207.317 g/mol	logS: -1.9808	SlogP: 2.5937	Reactive groups: 0

Topological Properties
Globularity: 0.265177	Sterimol/B1: 2.71551	Sterimol/B2: 4.71546	Sterimol/B3: 4.91152
Sterimol/B4: 5.64365	Sterimol/L: 11.7467

Surface and Volume Properties
Accessible surface: 428.678	Positive charged surface: 301.408	Negative charged surface: 127.271	Volume: 230.375
Hydrophobic surface: 353.478	Hydrophilic surface: 75.2

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: no related molecules available.