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MMsINC code: MMs01864157

Type: Ionized
Formula: C₁₄H₂₃N₆O₂+

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CC[NH+]1CCCCC1)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)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-29.182 kcal/mol

Physical Properties
Molecular Weight: 307.378 g/mol	logS: -1.6386	SlogP: -0.5577	Reactive groups: 0

Topological Properties
Globularity: 0.059853	Sterimol/B1: 2.9873	Sterimol/B2: 3.76586	Sterimol/B3: 5.10765
Sterimol/B4: 5.99267	Sterimol/L: 15.4001

Surface and Volume Properties
Accessible surface: 539.145	Positive charged surface: 462.68	Negative charged surface: 76.4648	Volume: 294
Hydrophobic surface: 372.965	Hydrophilic surface: 166.18

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

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Parent related molecule:

MMs01864156
IBS-ZINC02437697