MMsINC Database Search


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MMsINC code: MMs00010237

Type: Neutral
Formula: C₉H₁₃N

SMILES:

N(CC)c1ccccc1C

InChI:

InChI=1/C9H13N/c1-3-10-9-7-5-4-6-8(9)2/h4-7,10H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.605 kcal/mol

Physical Properties
Molecular Weight: 135.21 g/mol	logS: -1.66902	SlogP: 2.42682	Reactive groups: 0

Topological Properties
Globularity: 0.0367127	Sterimol/B1: 2.37788	Sterimol/B2: 2.50764	Sterimol/B3: 4.22637
Sterimol/B4: 4.5234	Sterimol/L: 11.1977

Surface and Volume Properties
Accessible surface: 349.035	Positive charged surface: 232.002	Negative charged surface: 117.033	Volume: 156.875
Hydrophobic surface: 313.781	Hydrophilic surface: 35.254

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.