MMsINC Database Search


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MMsINC code: MMs02327045

Type: Neutral
Formula: C₁₀H₁₃N

SMILES:

N(CC=C)c1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8931 kcal/mol

Physical Properties
Molecular Weight: 147.221 g/mol	logS: -1.83804	SlogP: 2.59292	Reactive groups: 0

Topological Properties
Globularity: 0.0428822	Sterimol/B1: 2.01827	Sterimol/B2: 2.64234	Sterimol/B3: 2.75172
Sterimol/B4: 6.75155	Sterimol/L: 12.2058

Surface and Volume Properties
Accessible surface: 374.801	Positive charged surface: 224.986	Negative charged surface: 149.815	Volume: 169.75
Hydrophobic surface: 310.622	Hydrophilic surface: 64.179

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.