MMsINC Database Search


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MMsINC code: MMs02707200

Type: Neutral
Formula: C₁₃H₁₈N₂

SMILES:

n1c2c(n(CCC)c1C(C)C)cccc2

InChI:

InChI=1/C13H18N2/c1-4-9-15-12-8-6-5-7-11(12)14-13(15)10(2)3/h5-8,10H,4,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.7656 kcal/mol

Physical Properties
Molecular Weight: 202.301 g/mol	logS: -2.6234	SlogP: 3.8361	Reactive groups: 0

Topological Properties
Globularity: 0.142633	Sterimol/B1: 2.11461	Sterimol/B2: 3.29277	Sterimol/B3: 3.81396
Sterimol/B4: 8.27012	Sterimol/L: 11.4653

Surface and Volume Properties
Accessible surface: 441.953	Positive charged surface: 289.669	Negative charged surface: 152.284	Volume: 225
Hydrophobic surface: 359.982	Hydrophilic surface: 81.971

Pharmacophoric Properties
Hydrogen bond donors: 0	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.