MMsINC Database Search


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MMsINC code: MMs00093312

Type: Neutral
Formula: C₁₅H₂₃NO

SMILES:

O1CCC(NC(C)c2ccccc2)CC1(C)C

InChI:

InChI=1/C15H23NO/c1-12(13-7-5-4-6-8-13)16-14-9-10-17-15(2,3)11-14/h4-8,12,14,16H,9-11H2,1-3H3/t12-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.854 kcal/mol

Physical Properties
Molecular Weight: 233.355 g/mol	logS: -2.80203	SlogP: 3.3903	Reactive groups: 0

Topological Properties
Globularity: 0.131982	Sterimol/B1: 2.0862	Sterimol/B2: 3.66324	Sterimol/B3: 4.30097
Sterimol/B4: 5.69575	Sterimol/L: 14.6979

Surface and Volume Properties
Accessible surface: 488.103	Positive charged surface: 334.726	Negative charged surface: 153.377	Volume: 260.75
Hydrophobic surface: 418.456	Hydrophilic surface: 69.647

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

MMs00093313
ASINEX-ZINC00211736