MMsINC Database Search


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MMsINC code: MMs02130765

Type: Neutral
Formula: C₁₅H₁₄N₂

SMILES:

[nH]1cc(c2c1cccc2)CCc1ncccc1

InChI:

InChI=1/C15H14N2/c1-2-7-15-14(6-1)12(11-17-15)8-9-13-5-3-4-10-16-13/h1-7,10-11,17H,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2334 kcal/mol

Physical Properties
Molecular Weight: 222.291 g/mol	logS: -2.43396	SlogP: 3.34804	Reactive groups: 0

Topological Properties
Globularity: 0.0339031	Sterimol/B1: 2.43181	Sterimol/B2: 2.54676	Sterimol/B3: 3.33964
Sterimol/B4: 6.65818	Sterimol/L: 14.6587

Surface and Volume Properties
Accessible surface: 464.507	Positive charged surface: 288.049	Negative charged surface: 171.739	Volume: 231.75
Hydrophobic surface: 410.861	Hydrophilic surface: 53.646

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: no related molecules available.