MMsINC Database Search


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MMsINC code: MMs02858151

Type: Neutral
Formula: C₁₃H₁₆N₂

SMILES:

n1c(c2c(cc1N)cccc2)CCCC

InChI:

InChI=1/C13H16N2/c1-2-3-8-12-11-7-5-4-6-10(11)9-13(14)15-12/h4-7,9H,2-3,8H2,1H3,(H2,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5532 kcal/mol

Physical Properties
Molecular Weight: 200.285 g/mol	logS: -3.58236	SlogP: 3.15957	Reactive groups: 0

Topological Properties
Globularity: 0.0736623	Sterimol/B1: 2.13172	Sterimol/B2: 4.09142	Sterimol/B3: 5.26273
Sterimol/B4: 5.53576	Sterimol/L: 12.739

Surface and Volume Properties
Accessible surface: 437.028	Positive charged surface: 289.608	Negative charged surface: 138.183	Volume: 216.125
Hydrophobic surface: 329.857	Hydrophilic surface: 107.171

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.