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MMsINC code: MMs01864156

Type: Neutral
Formula: C₁₄H₂₂N₆O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CCN1CCCCC1)N)C

InChI:

InChI=1/C14H22N6O2/c1-17-11-10(12(21)18(2)14(17)22)20(13(15)16-11)9-8-19-6-4-3-5-7-19/h3-9H2,1-2H3,(H2,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-17.4623 kcal/mol

Physical Properties
Molecular Weight: 306.37 g/mol	logS: -1.66299	SlogP: 0.8594	Reactive groups: 0

Topological Properties
Globularity: 0.0612306	Sterimol/B1: 2.94065	Sterimol/B2: 3.75567	Sterimol/B3: 4.68749
Sterimol/B4: 6.24771	Sterimol/L: 15.5545

Surface and Volume Properties
Accessible surface: 541.73	Positive charged surface: 453.544	Negative charged surface: 88.1855	Volume: 290.25
Hydrophobic surface: 389.014	Hydrophilic surface: 152.716

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs01864157
IBS-ZINC02437697