MMsINC Database Search


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MMsINC code: MMs02322470

Type: Neutral
Formula: C₁₀H₁₃N

SMILES:

N(CC=C)c1ccc(cc1)C

InChI:

InChI=1/C10H13N/c1-3-8-11-10-6-4-9(2)5-7-10/h3-7,11H,1,8H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7402 kcal/mol

Physical Properties
Molecular Weight: 147.221 g/mol	logS: -2.15149	SlogP: 2.59292	Reactive groups: 0

Topological Properties
Globularity: 0.0302296	Sterimol/B1: 2.61207	Sterimol/B2: 2.81137	Sterimol/B3: 3.25642
Sterimol/B4: 4.35774	Sterimol/L: 13.2838

Surface and Volume Properties
Accessible surface: 379.738	Positive charged surface: 230.05	Negative charged surface: 149.688	Volume: 169.5
Hydrophobic surface: 304.203	Hydrophilic surface: 75.535

Pharmacophoric Properties
Hydrogen bond donors: 1	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.