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MMsINC code: MMs02039970

Type: Ionized
Formula: C₁₈H₂₃N₆O₂+

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CCc1ccccc1)N1CC[NH2+]CC1)C

InChI:

InChI=1/C18H22N6O2/c1-22-15-14(16(25)21-18(22)26)24(10-7-13-5-3-2-4-6-13)17(20-15)23-11-8-19-9-12-23/h2-6,19H,7-12H2,1H3,(H,21,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.3024 kcal/mol

Physical Properties
Molecular Weight: 355.422 g/mol	logS: -3.04423	SlogP: 0.07517	Reactive groups: 0

Topological Properties
Globularity: 0.0903402	Sterimol/B1: 2.74068	Sterimol/B2: 4.20282	Sterimol/B3: 5.38651
Sterimol/B4: 6.35468	Sterimol/L: 15.6115

Surface and Volume Properties
Accessible surface: 588.346	Positive charged surface: 438.215	Negative charged surface: 150.131	Volume: 342
Hydrophobic surface: 392.677	Hydrophilic surface: 195.669

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:

MMs02039969
IFLAB-ZINC04316577