MMsINC Database Search


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MMsINC code: MMs02337185

Type: Neutral
Formula: C₁₇H₁₅N

SMILES:

N#CCC(=C(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C17H15N/c1-14(12-13-18)17(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9815 kcal/mol

Physical Properties
Molecular Weight: 233.314 g/mol	logS: -4.54489	SlogP: 4.23937	Reactive groups: 0

Topological Properties
Globularity: 0.222242	Sterimol/B1: 2.55667	Sterimol/B2: 3.18424	Sterimol/B3: 4.12948
Sterimol/B4: 6.94797	Sterimol/L: 12.1398

Surface and Volume Properties
Accessible surface: 472.608	Positive charged surface: 265.547	Negative charged surface: 207.061	Volume: 253
Hydrophobic surface: 406.283	Hydrophilic surface: 66.325

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.