MMsINC Database Search


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MMsINC code: MMs00537285

Type: Neutral
Formula: C₁₇H₂₅NO

SMILES:

O=C(NC1CCCCC1)CCCCc1ccccc1

InChI:

InChI=1/C17H25NO/c19-17(18-16-12-5-2-6-13-16)14-8-7-11-15-9-3-1-4-10-15/h1,3-4,9-10,16H,2,5-8,11-14H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.6058 kcal/mol

Physical Properties
Molecular Weight: 259.393 g/mol	logS: -3.97598	SlogP: 3.84827	Reactive groups: 0

Topological Properties
Globularity: 0.034004	Sterimol/B1: 2.45652	Sterimol/B2: 3.62664	Sterimol/B3: 3.99503
Sterimol/B4: 4.08674	Sterimol/L: 18.9808

Surface and Volume Properties
Accessible surface: 559.995	Positive charged surface: 402.085	Negative charged surface: 157.91	Volume: 287.125
Hydrophobic surface: 519.61	Hydrophilic surface: 40.385

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.