MMsINC Database Search


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MMsINC code: MMs03157126

Type: Neutral
Formula: C₁₄H₂₁NO

SMILES:

O(C)c1ccc(cc1)CN1CCC(CC1)C

InChI:

InChI=1/C14H21NO/c1-12-7-9-15(10-8-12)11-13-3-5-14(16-2)6-4-13/h3-6,12H,7-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2589 kcal/mol

Physical Properties
Molecular Weight: 219.328 g/mol	logS: -2.57608	SlogP: 3.1935	Reactive groups: 0

Topological Properties
Globularity: 0.0878868	Sterimol/B1: 2.51781	Sterimol/B2: 2.96741	Sterimol/B3: 4.10442
Sterimol/B4: 5.72959	Sterimol/L: 15.011

Surface and Volume Properties
Accessible surface: 465.183	Positive charged surface: 369.788	Negative charged surface: 95.3946	Volume: 241.625
Hydrophobic surface: 426.809	Hydrophilic surface: 38.374

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs03157127
PUBCHEM-ZINC04689750