MMsINC Database Search


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MMsINC code: MMs02635827

Type: Neutral
Formula: C₁₆H₂₀N₂

SMILES:

Nc1cc(C)c(cc1)CCc1ccc(N)cc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0285 kcal/mol

Physical Properties
Molecular Weight: 240.35 g/mol	logS: -4.26578	SlogP: 3.25298	Reactive groups: 0

Topological Properties
Globularity: 0.0264514	Sterimol/B1: 2.28716	Sterimol/B2: 2.51044	Sterimol/B3: 2.93481
Sterimol/B4: 6.10821	Sterimol/L: 15.82

Surface and Volume Properties
Accessible surface: 482.196	Positive charged surface: 316.649	Negative charged surface: 165.547	Volume: 259.25
Hydrophobic surface: 358.813	Hydrophilic surface: 123.383

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.