MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00059246

Type: Neutral
Formula: C₁₅H₁₄N₂

SMILES:

[nH]1cc(c2c1cccc2)CCc1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.719 kcal/mol

Physical Properties
Molecular Weight: 222.291 g/mol	logS: -2.59449	SlogP: 3.34804	Reactive groups: 0

Topological Properties
Globularity: 0.0252848	Sterimol/B1: 2.56226	Sterimol/B2: 2.77082	Sterimol/B3: 2.78088
Sterimol/B4: 6.57041	Sterimol/L: 14.1137

Surface and Volume Properties
Accessible surface: 457.552	Positive charged surface: 294.924	Negative charged surface: 157.909	Volume: 232.625
Hydrophobic surface: 394.116	Hydrophilic surface: 63.436

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.