MMsINC Database Search


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MMsINC code: MMs02316804

Type: Ionized
Formula: C₁₉H₃₁N₅+2

SMILES:

[NH3+]CCCN1CC[NH+](CC1)CCCNc1c2ncccc2ccc1

InChI:

InChI=1/C19H29N5/c20-8-3-11-23-13-15-24(16-14-23)12-4-10-21-18-7-1-5-17-6-2-9-22-19(17)18/h1-2,5-7,9,21H,3-4,8,10-16,20H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8448 kcal/mol

Physical Properties
Molecular Weight: 329.492 g/mol	logS: -1.76062	SlogP: -0.1307	Reactive groups: 0

Topological Properties
Globularity: 0.0282295	Sterimol/B1: 2.2769	Sterimol/B2: 2.48519	Sterimol/B3: 4.54176
Sterimol/B4: 7.04972	Sterimol/L: 21.2631

Surface and Volume Properties
Accessible surface: 669.613	Positive charged surface: 558.648	Negative charged surface: 105.426	Volume: 355.875
Hydrophobic surface: 534.085	Hydrophilic surface: 135.528

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02316802
NCID-ZINC01683232