MMsINC Database Search


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MMsINC code: MMs02635416

Type: Neutral
Formula: C₁₅H₁₉NO

SMILES:

O=C(NCCC=1CCCCC=1)c1ccccc1

InChI:

InChI=1/C15H19NO/c17-15(14-9-5-2-6-10-14)16-12-11-13-7-3-1-4-8-13/h2,5-7,9-10H,1,3-4,8,11-12H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0274 kcal/mol

Physical Properties
Molecular Weight: 229.323 g/mol	logS: -3.49836	SlogP: 3.3069	Reactive groups: 0

Topological Properties
Globularity: 0.0519696	Sterimol/B1: 3.37106	Sterimol/B2: 3.44505	Sterimol/B3: 3.47784
Sterimol/B4: 4.23242	Sterimol/L: 16.5431

Surface and Volume Properties
Accessible surface: 494.178	Positive charged surface: 323.536	Negative charged surface: 170.642	Volume: 246.5
Hydrophobic surface: 437.799	Hydrophilic surface: 56.379

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.