MMsINC Database Search


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MMsINC code: MMs02283094

Type: Neutral
Formula: C₁₆H₂₀N₂

SMILES:

N(CC)c1ccc(cc1)-c1ccc(NCC)cc1

InChI:

InChI=1/C16H20N2/c1-3-17-15-9-5-13(6-10-15)14-7-11-16(12-8-14)18-4-2/h5-12,17-18H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8084 kcal/mol

Physical Properties
Molecular Weight: 240.35 g/mol	logS: -4.0586	SlogP: 4.2172	Reactive groups: 0

Topological Properties
Globularity: 0.00742778	Sterimol/B1: 2.37466	Sterimol/B2: 2.3775	Sterimol/B3: 3.98181
Sterimol/B4: 4.09781	Sterimol/L: 18.7213

Surface and Volume Properties
Accessible surface: 522.646	Positive charged surface: 335.853	Negative charged surface: 174.826	Volume: 266.625
Hydrophobic surface: 434.412	Hydrophilic surface: 88.234

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.