MMsINC Database Search


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MMsINC code: MMs02649891

Type: Ionized
Formula: C₁₉H₃₄N₃+3

SMILES:

[NH+](C)(C1CC[NH+](CC1)Cc1ccccc1)C1CC[NH+](CC1)C

InChI:

InChI=1/C19H31N3/c1-20-12-8-18(9-13-20)21(2)19-10-14-22(15-11-19)16-17-6-4-3-5-7-17/h3-7,18-19H,8-16H2,1-2H3/p+3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0446 kcal/mol

Physical Properties
Molecular Weight: 304.502 g/mol	logS: -2.0837	SlogP: -1.3079	Reactive groups: 0

Topological Properties
Globularity: 0.0863586	Sterimol/B1: 2.50893	Sterimol/B2: 3.38233	Sterimol/B3: 4.4
Sterimol/B4: 7.2754	Sterimol/L: 16.6688

Surface and Volume Properties
Accessible surface: 592.976	Positive charged surface: 499.89	Negative charged surface: 93.0867	Volume: 345.75
Hydrophobic surface: 507.45	Hydrophilic surface: 85.526

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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:

MMs02649890
PUBCHEM-ZINC00280041