MMsINC Database Search


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MMsINC code: MMs02006026

Type: Tautomer
Formula: C₁₃H₁₈N₂

SMILES:

N=1CCCC=1Nc1ccc(cc1)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8331 kcal/mol

Physical Properties
Molecular Weight: 202.301 g/mol	logS: -3.41863	SlogP: 3.4142	Reactive groups: 0

Topological Properties
Globularity: 0.0660236	Sterimol/B1: 2.16524	Sterimol/B2: 3.69247	Sterimol/B3: 4.82011
Sterimol/B4: 4.82051	Sterimol/L: 14.0135

Surface and Volume Properties
Accessible surface: 448.339	Positive charged surface: 332.451	Negative charged surface: 115.887	Volume: 221.875
Hydrophobic surface: 376.109	Hydrophilic surface: 72.23

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:

Parent related molecule:

MMs02006025
IFLAB-ZINC03866610