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ANALYTICONDISCOVERY-ZINC08295584

MMsINC code: MMs00039155

Type: Ionized
Formula: C₂₁H₄₂N₅O₃+

SMILES:

O=C(N(CC)C(=O)NCCC[NH+](C)C)CC1CCN(CC1CC)C(=O)NC(C)C

InChI:

InChI=1/C21H41N5O3/c1-7-17-15-25(21(29)23-16(3)4)13-10-18(17)14-19(27)26(8-2)20(28)22-11-9-12-24(5)6/h16-18H,7-15H2,1-6H3,(H,22,28)(H,23,29)/p+1/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.9397 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 412.599 g/mol	logS: -2.07797	SlogP: 0.9353	Reactive groups: 0

Topological Properties
Globularity: 0.0334844	Sterimol/B1: 2.38221	Sterimol/B2: 2.62231	Sterimol/B3: 5.07842
Sterimol/B4: 8.46723	Sterimol/L: 23.1394

Surface and Volume Properties
Accessible surface: 787.325	Positive charged surface: 638.866	Negative charged surface: 148.459	Volume: 443.875
Hydrophobic surface: 558.82	Hydrophilic surface: 228.505

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs00039154
ANALYTICONDISCOVERY-ZINC08295584