MMsINC Database Search


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MMsINC code: MMs00043738

Type: Neutral
Formula: C₁₆H₂₀N₂

SMILES:

n1ccccc1CCNc1ccc(cc1)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9429 kcal/mol

Physical Properties
Molecular Weight: 240.35 g/mol	logS: -3.40985	SlogP: 3.85957	Reactive groups: 0

Topological Properties
Globularity: 0.0496011	Sterimol/B1: 2.26544	Sterimol/B2: 3.23055	Sterimol/B3: 4.92973
Sterimol/B4: 5.36719	Sterimol/L: 16.0422

Surface and Volume Properties
Accessible surface: 525.924	Positive charged surface: 357.158	Negative charged surface: 168.766	Volume: 265.5
Hydrophobic surface: 458.833	Hydrophilic surface: 67.091

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.