MMsINC Database Search


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MMsINC code: MMs03371217

Type: Neutral
Formula: C₁₄H₁₅N

SMILES:

NCc1ccc(cc1)-c1cc(ccc1)C

InChI:

InChI=1/C14H15N/c1-11-3-2-4-14(9-11)13-7-5-12(10-15)6-8-13/h2-9H,10,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8876 kcal/mol

Physical Properties
Molecular Weight: 197.281 g/mol	logS: -3.9501	SlogP: 3.38712	Reactive groups: 0

Topological Properties
Globularity: 0.0224751	Sterimol/B1: 2.33109	Sterimol/B2: 2.5104	Sterimol/B3: 2.95642
Sterimol/B4: 6.05928	Sterimol/L: 14.0739

Surface and Volume Properties
Accessible surface: 436.564	Positive charged surface: 257.086	Negative charged surface: 168.857	Volume: 216.875
Hydrophobic surface: 362.867	Hydrophilic surface: 73.697

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs03371218
PUBCHEM-ZINC05751953