MMsINC Database Search


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MMsINC code: MMs02745962

Type: Neutral
Formula: C₁₄H₁₅N

SMILES:

n1ccc(cc1-c1ccccc1)CCC

InChI:

InChI=1/C14H15N/c1-2-6-12-9-10-15-14(11-12)13-7-4-3-5-8-13/h3-5,7-11H,2,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6707 kcal/mol

Physical Properties
Molecular Weight: 197.281 g/mol	logS: -4.02628	SlogP: 3.70107	Reactive groups: 0

Topological Properties
Globularity: 0.0319334	Sterimol/B1: 2.42992	Sterimol/B2: 3.10272	Sterimol/B3: 3.15195
Sterimol/B4: 6.63274	Sterimol/L: 13.9488

Surface and Volume Properties
Accessible surface: 443.029	Positive charged surface: 281.245	Negative charged surface: 156.606	Volume: 216.875
Hydrophobic surface: 406.611	Hydrophilic surface: 36.418

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.