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IFLAB-ZINC04554447

MMsINC code: MMs02059178

Type: Ionized
Formula: C₂₀H₃₀N₃O₅+

SMILES:

O1CC[NH+](CC1)C(CNC(=O)C(=O)NCCCCC)c1cc2OCOc2cc1

InChI:

InChI=1/C20H29N3O5/c1-2-3-4-7-21-19(24)20(25)22-13-16(23-8-10-26-11-9-23)15-5-6-17-18(12-15)28-14-27-17/h5-6,12,16H,2-4,7-11,13-14H2,1H3,(H,21,24)(H,22,25)/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8665 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 392.476 g/mol	logS: -3.38308	SlogP: -0.1104	Reactive groups: 0

Topological Properties
Globularity: 0.0550912	Sterimol/B1: 3.2588	Sterimol/B2: 3.74643	Sterimol/B3: 3.81118
Sterimol/B4: 6.26942	Sterimol/L: 21.7069

Surface and Volume Properties
Accessible surface: 692.447	Positive charged surface: 552.323	Negative charged surface: 140.124	Volume: 382
Hydrophobic surface: 514.135	Hydrophilic surface: 178.312

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02059177
IFLAB-ZINC04554447