MMsINC Database Search


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MMsINC code: MMs02219762

Type: Neutral
Formula: C₁₄H₁₆N₂

SMILES:

N(C)c1ccc(cc1)-c1ccc(NC)cc1

InChI:

InChI=1/C14H16N2/c1-15-13-7-3-11(4-8-13)12-5-9-14(16-2)10-6-12/h3-10,15-16H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4194 kcal/mol

Physical Properties
Molecular Weight: 212.296 g/mol	logS: -3.40418	SlogP: 3.437	Reactive groups: 0

Topological Properties
Globularity: 0.00636078	Sterimol/B1: 2.37539	Sterimol/B2: 2.37827	Sterimol/B3: 3.57562
Sterimol/B4: 4.54939	Sterimol/L: 16.5621

Surface and Volume Properties
Accessible surface: 459.487	Positive charged surface: 311.811	Negative charged surface: 136.605	Volume: 230.375
Hydrophobic surface: 412.778	Hydrophilic surface: 46.709

Pharmacophoric Properties
Hydrogen bond donors: 2	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.