MMsINC Database Search


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MMsINC code: MMs03210293

Type: Neutral
Formula: C₁₁H₁₄N₂

SMILES:

[nH]1c2ncccc2cc1CC(C)C

InChI:

InChI=1/C11H14N2/c1-8(2)6-10-7-9-4-3-5-12-11(9)13-10/h3-5,7-8H,6H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6283 kcal/mol

Physical Properties
Molecular Weight: 174.247 g/mol	logS: -3.67186	SlogP: 2.76137	Reactive groups: 0

Topological Properties
Globularity: 0.0635226	Sterimol/B1: 2.876	Sterimol/B2: 3.2282	Sterimol/B3: 3.32549
Sterimol/B4: 4.11049	Sterimol/L: 12.6444

Surface and Volume Properties
Accessible surface: 391.002	Positive charged surface: 281.365	Negative charged surface: 104.102	Volume: 187.375
Hydrophobic surface: 311.292	Hydrophilic surface: 79.71

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.