MMsINC Database Search


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MMsINC code: MMs02314310

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

Oc1ccc(O)cc1CNC1CCCCC1

InChI:

InChI=1/C13H19NO2/c15-12-6-7-13(16)10(8-12)9-14-11-4-2-1-3-5-11/h6-8,11,14-16H,1-5,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.87 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -1.87262	SlogP: 2.7865	Reactive groups: 0

Topological Properties
Globularity: 0.0689056	Sterimol/B1: 2.88812	Sterimol/B2: 3.72393	Sterimol/B3: 3.81176
Sterimol/B4: 4.09931	Sterimol/L: 14.2113

Surface and Volume Properties
Accessible surface: 455.171	Positive charged surface: 327.436	Negative charged surface: 127.735	Volume: 228.75
Hydrophobic surface: 354.107	Hydrophilic surface: 101.064

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02314311
NCID-ZINC01679782