MMsINC Database Search


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MMsINC code: MMs02318388

Type: Neutral
Formula: C₁₆H₂₀N₂

SMILES:

n1ccc(cc1)C(CCCc1ccncc1)CC

InChI:

InChI=1/C16H20N2/c1-2-15(16-8-12-18-13-9-16)5-3-4-14-6-10-17-11-7-14/h6-13,15H,2-5H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5194 kcal/mol

Physical Properties
Molecular Weight: 240.35 g/mol	logS: -3.42078	SlogP: 3.99307	Reactive groups: 0

Topological Properties
Globularity: 0.137908	Sterimol/B1: 2.75343	Sterimol/B2: 3.15912	Sterimol/B3: 4.07257
Sterimol/B4: 6.56896	Sterimol/L: 13.8364

Surface and Volume Properties
Accessible surface: 499.841	Positive charged surface: 391.199	Negative charged surface: 108.643	Volume: 265.25
Hydrophobic surface: 446.631	Hydrophilic surface: 53.21

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.