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MMsINC code: MMs00362284

Type: Neutral
Formula: C₁₄H₂₁NO

SMILES:

OC1(C(CN(CC1C)C)C)c1ccccc1

InChI:

InChI=1/C14H21NO/c1-11-9-15(3)10-12(2)14(11,16)13-7-5-4-6-8-13/h4-8,11-12,16H,9-10H2,1-3H3/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.955 kcal/mol

Physical Properties
Molecular Weight: 219.328 g/mol	logS: -2.00971	SlogP: 2.4033	Reactive groups: 0

Topological Properties
Globularity: 0.210432	Sterimol/B1: 2.31411	Sterimol/B2: 3.51934	Sterimol/B3: 3.99219
Sterimol/B4: 6.42729	Sterimol/L: 12.8872

Surface and Volume Properties
Accessible surface: 428.335	Positive charged surface: 318.335	Negative charged surface: 110	Volume: 236
Hydrophobic surface: 370.15	Hydrophilic surface: 58.185

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

MMs00362285
ASINEX-ZINC04712840