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ACROSORGANICS-ZINC04261916

MMsINC code: MMs00017009

Type: Neutral
Formula: C₂₁H₂₇N₅O₅

SMILES:

OC(=O)C(NC(=O)C(NC(=O)CNC(=O)c1ccccc1)Cc1[nH]cnc1)CC(C)C

InChI:

InChI=1/C21H27N5O5/c1-13(2)8-17(21(30)31)26-20(29)16(9-15-10-22-12-24-15)25-18(27)11-23-19(28)14-6-4-3-5-7-14/h3-7,10,12-13,16-17H,8-9,11H2,1-2H3,(H,22,24)(H,23,28)(H,25,27)(H,26,29)(H,30,31)/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.872 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 429.477 g/mol	logS: -4.01792	SlogP: 0.48247	Reactive groups: 0

Topological Properties
Globularity: 0.100828	Sterimol/B1: 2.30958	Sterimol/B2: 3.73832	Sterimol/B3: 6.62108
Sterimol/B4: 7.2951	Sterimol/L: 19.7224

Surface and Volume Properties
Accessible surface: 722.563	Positive charged surface: 482.298	Negative charged surface: 240.265	Volume: 401.625
Hydrophobic surface: 456.357	Hydrophilic surface: 266.206

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
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: 0

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Ions/Tautomers related molecules: no related molecules available.