MMsINC Database Search


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MMsINC code: MMs02260423

Type: Neutral
Formula: C₂₀H₃₁N₂+

SMILES:

[NH+]1(CCCCC1)CCN1C2CCCCC2(c2c1cccc2)C

InChI:

InChI=1/C20H30N2/c1-20-12-6-5-11-19(20)22(18-10-4-3-9-17(18)20)16-15-21-13-7-2-8-14-21/h3-4,9-10,19H,2,5-8,11-16H2,1H3/p+1/t19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2053 kcal/mol

Physical Properties
Molecular Weight: 299.482 g/mol	logS: -3.46951	SlogP: 2.7757	Reactive groups: 0

Topological Properties
Globularity: 0.112822	Sterimol/B1: 2.03973	Sterimol/B2: 4.82849	Sterimol/B3: 5.77857
Sterimol/B4: 5.80099	Sterimol/L: 15.4

Surface and Volume Properties
Accessible surface: 575.482	Positive charged surface: 454.08	Negative charged surface: 121.402	Volume: 334.375
Hydrophobic surface: 538.999	Hydrophilic surface: 36.483

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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

MMs02260424
NCID-ZINC01609130