MMsINC Database Search


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MMsINC code: MMs00817959

Type: Neutral
Formula: C₁₉H₂₅N₂+

SMILES:

[NH+]1(CCN(CC1)c1ccccc1)CC(C)c1ccccc1

InChI:

InChI=1/C19H24N2/c1-17(18-8-4-2-5-9-18)16-20-12-14-21(15-13-20)19-10-6-3-7-11-19/h2-11,17H,12-16H2,1H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.142 kcal/mol

Physical Properties
Molecular Weight: 281.423 g/mol	logS: -3.36577	SlogP: 2.1952	Reactive groups: 0

Topological Properties
Globularity: 0.0881501	Sterimol/B1: 2.2258	Sterimol/B2: 2.25986	Sterimol/B3: 5.1976
Sterimol/B4: 6.10274	Sterimol/L: 18.0264

Surface and Volume Properties
Accessible surface: 565.436	Positive charged surface: 385.763	Negative charged surface: 179.673	Volume: 315.125
Hydrophobic surface: 524.43	Hydrophilic surface: 41.006

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

MMs00817960
CHEMBRIDGE-ZINC04980578