MMsINC Database Search


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MMsINC code: MMs02304426

Type: Neutral
Formula: C₁₂H₁₉NO

SMILES:

OCC(NCCCC)c1ccccc1

InChI:

InChI=1/C12H19NO/c1-2-3-9-13-12(10-14)11-7-5-4-6-8-11/h4-8,12-14H,2-3,9-10H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6914 kcal/mol

Physical Properties
Molecular Weight: 193.29 g/mol	logS: -1.96704	SlogP: 2.2052	Reactive groups: 0

Topological Properties
Globularity: 0.111447	Sterimol/B1: 2.55944	Sterimol/B2: 3.37002	Sterimol/B3: 3.81796
Sterimol/B4: 5.14053	Sterimol/L: 14.468

Surface and Volume Properties
Accessible surface: 449.597	Positive charged surface: 331.874	Negative charged surface: 117.724	Volume: 216.875
Hydrophobic surface: 373.985	Hydrophilic surface: 75.612

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

MMs02304427
NCID-ZINC01668326