MMsINC Database Search


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MMsINC code: MMs02406434

Type: Neutral
Formula: C₁₆H₂₁NO

SMILES:

O=C(\C=C/c1ccccc1)CCN1CCCCC1

InChI:

InChI=1/C16H21NO/c18-16(10-9-15-7-3-1-4-8-15)11-14-17-12-5-2-6-13-17/h1,3-4,7-10H,2,5-6,11-14H2/b10-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.484 kcal/mol

Physical Properties
Molecular Weight: 243.35 g/mol	logS: -2.72957	SlogP: 3.1449	Reactive groups: 1

Topological Properties
Globularity: 0.0663556	Sterimol/B1: 2.47999	Sterimol/B2: 2.90159	Sterimol/B3: 3.78663
Sterimol/B4: 6.56615	Sterimol/L: 15.613

Surface and Volume Properties
Accessible surface: 507.229	Positive charged surface: 367.132	Negative charged surface: 140.096	Volume: 263.25
Hydrophobic surface: 494.143	Hydrophilic surface: 13.086

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs02406435
NCID-ZINC04792082