MMsINC Database Search


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MMsINC code: MMs03506337

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4658 kcal/mol

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

Topological Properties
Globularity: 0.0832727	Sterimol/B1: 2.32406	Sterimol/B2: 2.68164	Sterimol/B3: 3.79008
Sterimol/B4: 4.836	Sterimol/L: 14.2782

Surface and Volume Properties
Accessible surface: 413.863	Positive charged surface: 253.986	Negative charged surface: 159.877	Volume: 198.25
Hydrophobic surface: 320.852	Hydrophilic surface: 93.011

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.