MMsINC Database Search


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MMsINC code: MMs00103960

Type: Neutral
Formula: C₁₆H₂₀N₂

SMILES:

n1c2c(cccc2)c(cc1NC1CCCCC1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0938 kcal/mol

Physical Properties
Molecular Weight: 240.35 g/mol	logS: -4.0262	SlogP: 4.28782	Reactive groups: 0

Topological Properties
Globularity: 0.0556807	Sterimol/B1: 2.01466	Sterimol/B2: 2.86888	Sterimol/B3: 3.81558
Sterimol/B4: 7.14683	Sterimol/L: 14.9362

Surface and Volume Properties
Accessible surface: 484.941	Positive charged surface: 328.426	Negative charged surface: 151.205	Volume: 256.625
Hydrophobic surface: 439.336	Hydrophilic surface: 45.605

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.