MMsINC Database Search


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MMsINC code: MMs00022244

Type: Neutral
Formula: C₁₆H₂₀N₂

SMILES:

N(CCNc1ccccc1C)c1ccccc1C

InChI:

InChI=1/C16H20N2/c1-13-7-3-5-9-15(13)17-11-12-18-16-10-6-4-8-14(16)2/h3-10,17-18H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.978 kcal/mol

Physical Properties
Molecular Weight: 240.35 g/mol	logS: -3.09308	SlogP: 3.82744	Reactive groups: 0

Topological Properties
Globularity: 0.0103993	Sterimol/B1: 2.34392	Sterimol/B2: 2.51081	Sterimol/B3: 2.51252
Sterimol/B4: 6.80439	Sterimol/L: 16.2277

Surface and Volume Properties
Accessible surface: 519.862	Positive charged surface: 324.355	Negative charged surface: 195.506	Volume: 267.5
Hydrophobic surface: 502.164	Hydrophilic surface: 17.698

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.