MMsINC Database Search


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MMsINC code: MMs01921797

Type: Ionized
Formula: C₁₉H₃₃N₃+2

SMILES:

[NH+]1(CCN(CC1)C)C1CC[NH+](CC1)Cc1ccc(cc1)CC

InChI:

InChI=1/C19H31N3/c1-3-17-4-6-18(7-5-17)16-21-10-8-19(9-11-21)22-14-12-20(2)13-15-22/h4-7,19H,3,8-16H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6176 kcal/mol

Physical Properties
Molecular Weight: 303.494 g/mol	logS: -2.69369	SlogP: -0.10703	Reactive groups: 0

Topological Properties
Globularity: 0.0531012	Sterimol/B1: 2.94453	Sterimol/B2: 3.26258	Sterimol/B3: 4.27703
Sterimol/B4: 5.73553	Sterimol/L: 19.7878

Surface and Volume Properties
Accessible surface: 614.449	Positive charged surface: 520.773	Negative charged surface: 93.6765	Volume: 343.25
Hydrophobic surface: 553.722	Hydrophilic surface: 60.727

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs01921795
IBS-ZINC05091879