MMsINC Database Search


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MMsINC code: MMs02995864

Type: Neutral
Formula: C₁₄H₂₁NO

SMILES:

O=C(NC(CCCCC)C)c1ccccc1

InChI:

InChI=1/C14H21NO/c1-3-4-6-9-12(2)15-14(16)13-10-7-5-8-11-13/h5,7-8,10-12H,3-4,6,9H2,1-2H3,(H,15,16)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8687 kcal/mol

Physical Properties
Molecular Weight: 219.328 g/mol	logS: -3.93286	SlogP: 3.3852	Reactive groups: 0

Topological Properties
Globularity: 0.0799158	Sterimol/B1: 2.37926	Sterimol/B2: 3.25505	Sterimol/B3: 3.49759
Sterimol/B4: 7.49838	Sterimol/L: 14.8159

Surface and Volume Properties
Accessible surface: 497.775	Positive charged surface: 330.367	Negative charged surface: 167.408	Volume: 246.25
Hydrophobic surface: 421.812	Hydrophilic surface: 75.963

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