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MMsINC code: MMs02083864

Type: Ionized
Formula: C₁₇H₂₈N₇O₃+

SMILES:

O=C1N(CC(=O)N)C(=O)N(c2nc(n(c12)CCC(C)C)N1CC[NH2+]CC1)C

InChI:

InChI=1/C17H27N7O3/c1-11(2)4-7-23-13-14(20-16(23)22-8-5-19-6-9-22)21(3)17(27)24(15(13)26)10-12(18)25/h11,19H,4-10H2,1-3H3,(H2,18,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.5188 kcal/mol

Physical Properties
Molecular Weight: 378.457 g/mol	logS: -2.94685	SlogP: -0.9237	Reactive groups: 0

Topological Properties
Globularity: 0.0999204	Sterimol/B1: 2.3791	Sterimol/B2: 2.51606	Sterimol/B3: 5.01563
Sterimol/B4: 10.0077	Sterimol/L: 15.4078

Surface and Volume Properties
Accessible surface: 624.463	Positive charged surface: 505.527	Negative charged surface: 118.936	Volume: 363.125
Hydrophobic surface: 340.691	Hydrophilic surface: 283.772

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs02083863
IFLAB-ZINC05252212