MMsINC Database Search


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MMsINC code: MMs02840604

Type: Neutral
Formula: C₁₅H₁₆N₂

SMILES:

n1(c2c(cc(N)cc2)c2c1cccc2)CCC

InChI:

InChI=1/C15H16N2/c1-2-9-17-14-6-4-3-5-12(14)13-10-11(16)7-8-15(13)17/h3-8,10H,2,9,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5802 kcal/mol

Physical Properties
Molecular Weight: 224.307 g/mol	logS: -3.66533	SlogP: 4.0531	Reactive groups: 0

Topological Properties
Globularity: 0.044495	Sterimol/B1: 2.43199	Sterimol/B2: 2.44019	Sterimol/B3: 3.12562
Sterimol/B4: 8.67378	Sterimol/L: 12.5976

Surface and Volume Properties
Accessible surface: 451.183	Positive charged surface: 281.123	Negative charged surface: 160.189	Volume: 236.375
Hydrophobic surface: 366.895	Hydrophilic surface: 84.288

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.