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PUBCHEM-ZINC06257749

MMsINC code: MMs03643403

Type: Ionized
Formula: C₂₁H₃₈N₃O₅+

SMILES:

O1CC[NH+](CC1)CCNC(=O)C(NC(=O)CC1C2CCC(C)(C1O)C2(C)C)CO

InChI:

InChI=1/C21H37N3O5/c1-20(2)15-4-5-21(20,3)18(27)14(15)12-17(26)23-16(13-25)19(28)22-6-7-24-8-10-29-11-9-24/h14-16,18,25,27H,4-13H2,1-3H3,(H,22,28)(H,23,26)/p+1/t14-,15-,16+,18-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.486 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 412.551 g/mol	logS: -2.25514	SlogP: -1.6819	Reactive groups: 0

Topological Properties
Globularity: 0.0525959	Sterimol/B1: 2.36927	Sterimol/B2: 4.22466	Sterimol/B3: 4.53251
Sterimol/B4: 6.03041	Sterimol/L: 20.4666

Surface and Volume Properties
Accessible surface: 708.741	Positive charged surface: 569.766	Negative charged surface: 138.975	Volume: 414.5
Hydrophobic surface: 495.548	Hydrophilic surface: 213.193

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 5

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:

MMs03643402
PUBCHEM-ZINC06257749