MMsINC Database Search


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MMsINC code: MMs03211902

Type: Neutral
Formula: C₁₆H₂₀N₂

SMILES:

N(c1ccc(NC(CC)C)cc1)c1ccccc1

InChI:

InChI=1/C16H20N2/c1-3-13(2)17-15-9-11-16(12-10-15)18-14-7-5-4-6-8-14/h4-13,17-18H,3H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5424 kcal/mol

Physical Properties
Molecular Weight: 240.35 g/mol	logS: -3.65785	SlogP: 4.6406	Reactive groups: 0

Topological Properties
Globularity: 0.0614668	Sterimol/B1: 2.41525	Sterimol/B2: 3.91641	Sterimol/B3: 4.64358
Sterimol/B4: 4.91581	Sterimol/L: 15.7073

Surface and Volume Properties
Accessible surface: 506.982	Positive charged surface: 325.623	Negative charged surface: 181.359	Volume: 262.875
Hydrophobic surface: 434.775	Hydrophilic surface: 72.207

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.