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IFLAB-ZINC04272898

MMsINC code: MMs02033428

Type: Ionized
Formula: C₂₄H₂₆N₃O₄+

SMILES:

o1cccc1C([NH+]1CCN(CC1)c1ccccc1)CNC(=O)c1cc2OCOc2cc1

InChI:

InChI=1/C24H25N3O4/c28-24(18-8-9-22-23(15-18)31-17-30-22)25-16-20(21-7-4-14-29-21)27-12-10-26(11-13-27)19-5-2-1-3-6-19/h1-9,14-15,20H,10-13,16-17H2,(H,25,28)/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4334 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 420.489 g/mol	logS: -4.74967	SlogP: 1.98	Reactive groups: 0

Topological Properties
Globularity: 0.076719	Sterimol/B1: 2.66509	Sterimol/B2: 3.61019	Sterimol/B3: 3.78454
Sterimol/B4: 10.9969	Sterimol/L: 17.5547

Surface and Volume Properties
Accessible surface: 707.956	Positive charged surface: 471.815	Negative charged surface: 236.14	Volume: 405.375
Hydrophobic surface: 611.906	Hydrophilic surface: 96.05

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:

MMs02033427
IFLAB-ZINC04272898