MMsINC Database Search


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MMsINC code: MMs03240785

Type: Neutral
Formula: C₁₁H₁₅N

SMILES:

N(CCC=C)(C)c1ccccc1

InChI:

InChI=1/C11H15N/c1-3-4-10-12(2)11-8-6-5-7-9-11/h3,5-9H,1,4,10H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2764 kcal/mol

Physical Properties
Molecular Weight: 161.248 g/mol	logS: -2.00389	SlogP: 2.6989	Reactive groups: 0

Topological Properties
Globularity: 0.0628701	Sterimol/B1: 1.969	Sterimol/B2: 2.64821	Sterimol/B3: 2.86071
Sterimol/B4: 6.78209	Sterimol/L: 12.7332

Surface and Volume Properties
Accessible surface: 396.763	Positive charged surface: 256.275	Negative charged surface: 140.488	Volume: 188.125
Hydrophobic surface: 337.49	Hydrophilic surface: 59.273

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