MMsINC Database Search


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MMsINC code: MMs03883753

Type: Ionized
Formula: C₁₉H₂₇N₂+

SMILES:

[NH2+](C(C)c1ccccc1)Cc1ccc(N(CC)CC)cc1

InChI:

InChI=1/C19H26N2/c1-4-21(5-2)19-13-11-17(12-14-19)15-20-16(3)18-9-7-6-8-10-18/h6-14,16,20H,4-5,15H2,1-3H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1735 kcal/mol

Physical Properties
Molecular Weight: 283.439 g/mol	logS: -3.77793	SlogP: 3.7193	Reactive groups: 0

Topological Properties
Globularity: 0.113155	Sterimol/B1: 2.60073	Sterimol/B2: 3.01453	Sterimol/B3: 5.69175
Sterimol/B4: 6.00797	Sterimol/L: 15.8802

Surface and Volume Properties
Accessible surface: 603.923	Positive charged surface: 412.378	Negative charged surface: 191.544	Volume: 323.5
Hydrophobic surface: 513.711	Hydrophilic surface: 90.212

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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Parent related molecule:

MMs03883752
PUBCHEM-ZINC06869708