MMsINC Database Search


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MMsINC code: MMs03495791

Type: Neutral
Formula: C₁₂H₁₅N

SMILES:

N#CCC(CCc1ccccc1)C

InChI:

InChI=1/C12H15N/c1-11(9-10-13)7-8-12-5-3-2-4-6-12/h2-6,11H,7-9H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4341 kcal/mol

Physical Properties
Molecular Weight: 173.259 g/mol	logS: -3.22486	SlogP: 3.16895	Reactive groups: 0

Topological Properties
Globularity: 0.0831115	Sterimol/B1: 2.32435	Sterimol/B2: 2.68698	Sterimol/B3: 3.78607
Sterimol/B4: 4.83774	Sterimol/L: 14.2786

Surface and Volume Properties
Accessible surface: 411.83	Positive charged surface: 253.129	Negative charged surface: 158.7	Volume: 198.25
Hydrophobic surface: 319.828	Hydrophilic surface: 92.002

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: no related molecules available.