MMsINC Database Search


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MMsINC code: MMs03495125

Type: Neutral
Formula: C₁₂H₁₅N

SMILES:

N(Cc1ccccc1)(C(C#C)C)C

InChI:

InChI=1/C12H15N/c1-4-11(2)13(3)10-12-8-6-5-7-9-12/h1,5-9,11H,10H2,2-3H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8878 kcal/mol

Physical Properties
Molecular Weight: 173.259 g/mol	logS: -2.50219	SlogP: 2.40651	Reactive groups: 0

Topological Properties
Globularity: 0.156152	Sterimol/B1: 2.40341	Sterimol/B2: 2.64469	Sterimol/B3: 4.55675
Sterimol/B4: 4.64565	Sterimol/L: 12.4338

Surface and Volume Properties
Accessible surface: 410.136	Positive charged surface: 241.15	Negative charged surface: 168.987	Volume: 200.875
Hydrophobic surface: 372.411	Hydrophilic surface: 37.725

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

MMs03495126
PUBCHEM-ZINC06019969