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MMsINC code: MMs00875550

Type: Ionized
Formula: C₁₇H₂₈N₅O₃+

SMILES:

O1C(C[NH+](CC1C)Cc1nc2N(C)C(=O)N(C)C(=O)c2n1CCC)C

InChI:

InChI=1/C17H27N5O3/c1-6-7-22-13(10-21-8-11(2)25-12(3)9-21)18-15-14(22)16(23)20(5)17(24)19(15)4/h11-12H,6-10H2,1-5H3/p+1/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.2588 kcal/mol

Physical Properties
Molecular Weight: 350.443 g/mol	logS: -1.84209	SlogP: 0.6598	Reactive groups: 0

Topological Properties
Globularity: 0.106149	Sterimol/B1: 2.13499	Sterimol/B2: 3.41161	Sterimol/B3: 4.20469
Sterimol/B4: 10.5193	Sterimol/L: 14.8411

Surface and Volume Properties
Accessible surface: 615.424	Positive charged surface: 492.315	Negative charged surface: 123.109	Volume: 348.25
Hydrophobic surface: 446.487	Hydrophilic surface: 168.937

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00875549
CHEMDIV-ZINC02436616