MMsINC Database Search


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MMsINC code: MMs02747662

Type: Neutral
Formula: C₁₈H₁₅N

SMILES:

N#Cc1ccc(cc1)C#Cc1ccc(cc1)CCC

InChI:

InChI=1/C18H15N/c1-2-3-15-4-6-16(7-5-15)8-9-17-10-12-18(14-19)13-11-17/h4-7,10-13H,2-3H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4987 kcal/mol

Physical Properties
Molecular Weight: 245.325 g/mol	logS: -5.90987	SlogP: 3.91056	Reactive groups: 0

Topological Properties
Globularity: 0.0157381	Sterimol/B1: 2.48242	Sterimol/B2: 3.30968	Sterimol/B3: 3.63136
Sterimol/B4: 3.63303	Sterimol/L: 19.6662

Surface and Volume Properties
Accessible surface: 547.719	Positive charged surface: 297.49	Negative charged surface: 250.229	Volume: 269.25
Hydrophobic surface: 445.159	Hydrophilic surface: 102.56

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.