MMsINC Database Search


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MMsINC code: MMs00714519

Type: Neutral
Formula: C₁₆H₂₃NO

SMILES:

O=C(NCCCc1ccccc1)C1CCCCC1

InChI:

InChI=1/C16H23NO/c18-16(15-11-5-2-6-12-15)17-13-7-10-14-8-3-1-4-9-14/h1,3-4,8-9,15H,2,5-7,10-13H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.2788 kcal/mol

Physical Properties
Molecular Weight: 245.366 g/mol	logS: -3.64877	SlogP: 3.31567	Reactive groups: 0

Topological Properties
Globularity: 0.0500997	Sterimol/B1: 3.17509	Sterimol/B2: 3.22459	Sterimol/B3: 3.97131
Sterimol/B4: 4.88403	Sterimol/L: 16.9285

Surface and Volume Properties
Accessible surface: 527.47	Positive charged surface: 373.353	Negative charged surface: 154.117	Volume: 268.625
Hydrophobic surface: 489.312	Hydrophilic surface: 38.158

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.