MMsINC Database Search


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MMsINC code: MMs02339209

Type: Neutral
Formula: C₁₂H₁₉NO

SMILES:

Oc1c(cccc1C)CN(CC)CC

InChI:

InChI=1/C12H19NO/c1-4-13(5-2)9-11-8-6-7-10(3)12(11)14/h6-8,14H,4-5,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7858 kcal/mol

Physical Properties
Molecular Weight: 193.29 g/mol	logS: -1.70927	SlogP: 2.80882	Reactive groups: 0

Topological Properties
Globularity: 0.107165	Sterimol/B1: 2.77952	Sterimol/B2: 3.10331	Sterimol/B3: 3.50282
Sterimol/B4: 5.69145	Sterimol/L: 12.086

Surface and Volume Properties
Accessible surface: 424.254	Positive charged surface: 299.154	Negative charged surface: 125.1	Volume: 215.25
Hydrophobic surface: 343.55	Hydrophilic surface: 80.704

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02339210
NCID-ZINC01712529