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MMsINC code: MMs00920374

Type: Ionized
Formula: C₁₅H₂₅N₆O₃+

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(O)CN1CC[NH+](CC1)C)C

InChI:

InChI=1/C15H24N6O3/c1-17-4-6-20(7-5-17)8-11(22)9-21-10-16-13-12(21)14(23)19(3)15(24)18(13)2/h10-11,22H,4-9H2,1-3H3/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.0662 kcal/mol

Physical Properties
Molecular Weight: 337.404 g/mol	logS: -0.40602	SlogP: -2.0175	Reactive groups: 0

Topological Properties
Globularity: 0.0768156	Sterimol/B1: 2.45917	Sterimol/B2: 3.77808	Sterimol/B3: 4.89346
Sterimol/B4: 6.25313	Sterimol/L: 17.4647

Surface and Volume Properties
Accessible surface: 586.476	Positive charged surface: 520.459	Negative charged surface: 66.0173	Volume: 321.375
Hydrophobic surface: 436.45	Hydrophilic surface: 150.026

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00920373
CHEMDIV-ZINC03908766