MMsINC Database Search


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MMsINC code: MMs02389484

Type: Neutral
Formula: C₂₂H₃₁N₂+

SMILES:

[NH+]1(CC(CCCC1)C)CCN(Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C22H30N2/c1-20-10-8-9-15-23(18-20)16-17-24(22-13-6-3-7-14-22)19-21-11-4-2-5-12-21/h2-7,11-14,20H,8-10,15-19H2,1H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9119 kcal/mol

Physical Properties
Molecular Weight: 323.504 g/mol	logS: -4.11138	SlogP: 3.6645	Reactive groups: 0

Topological Properties
Globularity: 0.108288	Sterimol/B1: 3.65953	Sterimol/B2: 3.85257	Sterimol/B3: 4.01604
Sterimol/B4: 9.28207	Sterimol/L: 13.6245

Surface and Volume Properties
Accessible surface: 635.498	Positive charged surface: 450.782	Negative charged surface: 184.716	Volume: 367.25
Hydrophobic surface: 595.613	Hydrophilic surface: 39.885

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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

MMs02389485
NCID-ZINC04522855