MMsINC Database Search


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MMsINC code: MMs03030810

Type: Neutral
Formula: C₁₂H₁₅N

SMILES:

N(C(Cc1ccccc1)C)CC#C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6871 kcal/mol

Physical Properties
Molecular Weight: 173.259 g/mol	logS: -2.43271	SlogP: 1.84038	Reactive groups: 0

Topological Properties
Globularity: 0.164471	Sterimol/B1: 2.49482	Sterimol/B2: 3.17316	Sterimol/B3: 3.39821
Sterimol/B4: 7.87151	Sterimol/L: 10.7935

Surface and Volume Properties
Accessible surface: 421.134	Positive charged surface: 230.473	Negative charged surface: 190.661	Volume: 203.25
Hydrophobic surface: 370.294	Hydrophilic surface: 50.84

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs03030811
PUBCHEM-ZINC03639353