MMsINC Database Search


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MMsINC code: MMs00406649

Type: Ionized
Formula: C₂₀H₃₂N₅O₃+

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CC(=O)C(C)(C)C)C[NH+]1CCCCC1C)C

InChI:

InChI=1/C20H31N5O3/c1-13-9-7-8-10-24(13)12-15-21-17-16(18(27)23(6)19(28)22(17)5)25(15)11-14(26)20(2,3)4/h13H,7-12H2,1-6H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-15.5728 kcal/mol

Physical Properties
Molecular Weight: 390.508 g/mol	logS: -2.39259	SlogP: 1.6302	Reactive groups: 1

Topological Properties
Globularity: 0.164914	Sterimol/B1: 2.48906	Sterimol/B2: 5.21491	Sterimol/B3: 5.72414
Sterimol/B4: 6.80406	Sterimol/L: 14.7925

Surface and Volume Properties
Accessible surface: 619.764	Positive charged surface: 499.464	Negative charged surface: 120.3	Volume: 390.625
Hydrophobic surface: 479.612	Hydrophilic surface: 140.152

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs00406648
ASINEX-ZINC04940894