MMsINC Database Search


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MMsINC code: MMs02247386

Type: Neutral
Formula: C₁₃H₂₁NO

SMILES:

OC(CCN(CC)CC)c1ccccc1

InChI:

InChI=1/C13H21NO/c1-3-14(4-2)11-10-13(15)12-8-6-5-7-9-12/h5-9,13,15H,3-4,10-11H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9027 kcal/mol

Physical Properties
Molecular Weight: 207.317 g/mol	logS: -1.90998	SlogP: 2.5474	Reactive groups: 0

Topological Properties
Globularity: 0.1084	Sterimol/B1: 2.0069	Sterimol/B2: 3.25759	Sterimol/B3: 4.40293
Sterimol/B4: 6.64643	Sterimol/L: 13.3972

Surface and Volume Properties
Accessible surface: 466.051	Positive charged surface: 321.312	Negative charged surface: 144.74	Volume: 233.125
Hydrophobic surface: 385.251	Hydrophilic surface: 80.8

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02247387
NCID-ZINC01593058