MMsINC Database Search


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MMsINC code: MMs02891368

Type: Neutral
Formula: C₁₄H₂₁NO

SMILES:

O=C(NCc1ccccc1)CCCCCC

InChI:

InChI=1/C14H21NO/c1-2-3-4-8-11-14(16)15-12-13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11-12H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.0646 kcal/mol

Physical Properties
Molecular Weight: 219.328 g/mol	logS: -3.80102	SlogP: 3.5396	Reactive groups: 0

Topological Properties
Globularity: 0.0416753	Sterimol/B1: 2.97016	Sterimol/B2: 3.62337	Sterimol/B3: 3.62885
Sterimol/B4: 3.65745	Sterimol/L: 18.2675

Surface and Volume Properties
Accessible surface: 516.471	Positive charged surface: 363.925	Negative charged surface: 152.546	Volume: 247.5
Hydrophobic surface: 441.594	Hydrophilic surface: 74.877

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.