MMsINC Database Search


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MMsINC code: MMs00290079

Type: Neutral
Formula: C₁₃H₂₀N₂

SMILES:

N1CCN(CC1)C(C)c1ccc(cc1)C

InChI:

InChI=1/C13H20N2/c1-11-3-5-13(6-4-11)12(2)15-9-7-14-8-10-15/h3-6,12,14H,7-10H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2094 kcal/mol

Physical Properties
Molecular Weight: 204.317 g/mol	logS: -1.97324	SlogP: 2.05672	Reactive groups: 0

Topological Properties
Globularity: 0.129118	Sterimol/B1: 3.28191	Sterimol/B2: 3.70698	Sterimol/B3: 3.82561
Sterimol/B4: 5.526	Sterimol/L: 13.3599

Surface and Volume Properties
Accessible surface: 440.951	Positive charged surface: 331.732	Negative charged surface: 109.22	Volume: 227.375
Hydrophobic surface: 391.688	Hydrophilic surface: 49.263

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00290081
ASINEX-ZINC03726974