MMsINC Database Search


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MMsINC code: MMs03019767

Type: Neutral
Formula: C₁₄H₂₃NO

SMILES:

O(CCCCCC)c1ccc(cc1)CCN

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6459 kcal/mol

Physical Properties
Molecular Weight: 221.344 g/mol	logS: -3.23629	SlogP: 3.14687	Reactive groups: 0

Topological Properties
Globularity: 0.0231311	Sterimol/B1: 2.6667	Sterimol/B2: 3.01015	Sterimol/B3: 3.06195
Sterimol/B4: 4.6226	Sterimol/L: 18.8916

Surface and Volume Properties
Accessible surface: 526.689	Positive charged surface: 397.839	Negative charged surface: 128.85	Volume: 254.75
Hydrophobic surface: 430.109	Hydrophilic surface: 96.58

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

MMs03019768
PUBCHEM-ZINC03603675