MMsINC Database Search


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MMsINC code: MMs03300659

Type: Neutral
Formula: C₁₉H₂₁NO

SMILES:

O=C(N1CC(CCC1)C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C19H21NO/c1-15-6-5-13-20(14-15)19(21)18-11-9-17(10-12-18)16-7-3-2-4-8-16/h2-4,7-12,15H,5-6,13-14H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6473 kcal/mol

Physical Properties
Molecular Weight: 279.383 g/mol	logS: -4.80732	SlogP: 4.2257	Reactive groups: 0

Topological Properties
Globularity: 0.0625849	Sterimol/B1: 1.99595	Sterimol/B2: 2.2887	Sterimol/B3: 4.25198
Sterimol/B4: 7.26333	Sterimol/L: 16.3885

Surface and Volume Properties
Accessible surface: 536.029	Positive charged surface: 327.345	Negative charged surface: 197.308	Volume: 294.25
Hydrophobic surface: 482.114	Hydrophilic surface: 53.915

Pharmacophoric Properties
Hydrogen bond donors: 0	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.