MMsINC Database Search


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MMsINC code: MMs03176383

Type: Neutral
Formula: C₁₄H₂₁NO

SMILES:

OC1CC(NCCc2ccccc2)CCC1

InChI:

InChI=1/C14H21NO/c16-14-8-4-7-13(11-14)15-10-9-12-5-2-1-3-6-12/h1-3,5-6,13-16H,4,7-11H2/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2122 kcal/mol

Physical Properties
Molecular Weight: 219.328 g/mol	logS: -1.94023	SlogP: 2.12217	Reactive groups: 0

Topological Properties
Globularity: 0.0796566	Sterimol/B1: 2.67897	Sterimol/B2: 3.67858	Sterimol/B3: 4.03413
Sterimol/B4: 4.45284	Sterimol/L: 14.7622

Surface and Volume Properties
Accessible surface: 478.851	Positive charged surface: 338.598	Negative charged surface: 140.253	Volume: 239.75
Hydrophobic surface: 421.62	Hydrophilic surface: 57.231

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03176384
PUBCHEM-ZINC04828161