MMsINC Database Search


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MMsINC code: MMs01889072

Type: Ionized
Formula: C₁₆H₂₄N₅O+

SMILES:

O1CC[NH+](CC1)CCCN1CNc2n(c3c(n2)cccc3)C1

InChI:

InChI=1/C16H23N5O/c1-2-5-15-14(4-1)18-16-17-12-20(13-21(15)16)7-3-6-19-8-10-22-11-9-19/h1-2,4-5H,3,6-13H2,(H,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5715 kcal/mol

Physical Properties
Molecular Weight: 302.402 g/mol	logS: -1.92127	SlogP: 0.2504	Reactive groups: 0

Topological Properties
Globularity: 0.0589086	Sterimol/B1: 3.53521	Sterimol/B2: 3.63446	Sterimol/B3: 4.31503
Sterimol/B4: 5.50603	Sterimol/L: 18.5469

Surface and Volume Properties
Accessible surface: 574.725	Positive charged surface: 452.9	Negative charged surface: 121.825	Volume: 306.25
Hydrophobic surface: 451.005	Hydrophilic surface: 123.72

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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:

MMs01889071
IBS-ZINC04702850