MMsINC Database Search


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MMsINC code: MMs02215521

Type: Neutral
Formula: C₁₅H₂₀N₂+2

SMILES:

[n+]1(ccc(cc1)C)CCC[n+]1ccc(cc1)C

InChI:

InChI=1/C15H20N2/c1-14-4-10-16(11-5-14)8-3-9-17-12-6-15(2)7-13-17/h4-7,10-13H,3,8-9H2,1-2H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4045 kcal/mol

Physical Properties
Molecular Weight: 228.339 g/mol	logS: -1.55179	SlogP: 2.50154	Reactive groups: 0

Topological Properties
Globularity: 0.0943883	Sterimol/B1: 2.1224	Sterimol/B2: 3.61727	Sterimol/B3: 3.62791
Sterimol/B4: 5.41182	Sterimol/L: 16.5651

Surface and Volume Properties
Accessible surface: 514.843	Positive charged surface: 382.016	Negative charged surface: 132.827	Volume: 254
Hydrophobic surface: 445.242	Hydrophilic surface: 69.601

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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.