MMsINC Database Search


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MMsINC code: MMs03234515

Type: Neutral
Formula: C₁₄H₂₁NO

SMILES:

O1CC(Cc2ccccc2)C(N)CC1(C)C

InChI:

InChI=1/C14H21NO/c1-14(2)9-13(15)12(10-16-14)8-11-6-4-3-5-7-11/h3-7,12-13H,8-10,15H2,1-2H3/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7544 kcal/mol

Physical Properties
Molecular Weight: 219.328 g/mol	logS: -2.33527	SlogP: 2.37147	Reactive groups: 0

Topological Properties
Globularity: 0.154803	Sterimol/B1: 2.20131	Sterimol/B2: 3.24304	Sterimol/B3: 4.55451
Sterimol/B4: 4.81332	Sterimol/L: 13.2832

Surface and Volume Properties
Accessible surface: 443.493	Positive charged surface: 307.291	Negative charged surface: 136.203	Volume: 237.375
Hydrophobic surface: 363.42	Hydrophilic surface: 80.073

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

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.