MMsINC Database Search


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MMsINC code: MMs00810836

Type: Neutral
Formula: C₁₄H₂₃NO

SMILES:

O(CCN(C)C)c1ccccc1C(C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5974 kcal/mol

Physical Properties
Molecular Weight: 221.344 g/mol	logS: -3.03928	SlogP: 2.9245	Reactive groups: 0

Topological Properties
Globularity: 0.141388	Sterimol/B1: 2.56946	Sterimol/B2: 3.28908	Sterimol/B3: 3.97775
Sterimol/B4: 7.46106	Sterimol/L: 12.1414

Surface and Volume Properties
Accessible surface: 466.905	Positive charged surface: 363.687	Negative charged surface: 103.218	Volume: 253.5
Hydrophobic surface: 425.123	Hydrophilic surface: 41.782

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

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

MMs00810837
CHEMBRIDGE-ZINC04913000