MMsINC Database Search


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MMsINC code: MMs00265256

Type: Ionized
Formula: C₁₄H₂₁N₄O+

SMILES:

O1CC[NH+](CC1)CCCNc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C14H20N4O/c1-2-5-13-12(4-1)16-14(17-13)15-6-3-7-18-8-10-19-11-9-18/h1-2,4-5H,3,6-11H2,(H2,15,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.296 kcal/mol

Physical Properties
Molecular Weight: 261.349 g/mol	logS: -2.56953	SlogP: 0.28	Reactive groups: 0

Topological Properties
Globularity: 0.0246252	Sterimol/B1: 3.03141	Sterimol/B2: 3.06843	Sterimol/B3: 3.29501
Sterimol/B4: 4.72643	Sterimol/L: 17.815

Surface and Volume Properties
Accessible surface: 532.079	Positive charged surface: 409.09	Negative charged surface: 122.989	Volume: 267.625
Hydrophobic surface: 414.593	Hydrophilic surface: 117.486

Pharmacophoric Properties
Hydrogen bond donors: 3	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

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Parent related molecule:

MMs00265255
ASINEX-ZINC02206621