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IFLAB-ZINC04479553

MMsINC code: MMs02053040

Type: Ionized
Formula: C₂₃H₂₉N₄O₃+

SMILES:

O(C)c1ccc(N2CC(NC(=O)N3CC[NH+](CC3)Cc3ccccc3)CC2=O)cc1

InChI:

InChI=1/C23H28N4O3/c1-30-21-9-7-20(8-10-21)27-17-19(15-22(27)28)24-23(29)26-13-11-25(12-14-26)16-18-5-3-2-4-6-18/h2-10,19H,11-17H2,1H3,(H,24,29)/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2416 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 409.51 g/mol	logS: -3.26016	SlogP: 1.1772	Reactive groups: 0

Topological Properties
Globularity: 0.023401	Sterimol/B1: 3.42861	Sterimol/B2: 3.72715	Sterimol/B3: 3.8208
Sterimol/B4: 6.94368	Sterimol/L: 22.4005

Surface and Volume Properties
Accessible surface: 728.587	Positive charged surface: 526.123	Negative charged surface: 202.464	Volume: 407.875
Hydrophobic surface: 624.079	Hydrophilic surface: 104.508

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02053039
IFLAB-ZINC04479553