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MMsINC code: MMs01285654

Type: Neutral
Formula: C₂₁H₂₇N₃O₄

SMILES:

O1c2c(OCC1COCC(O)CN1CCN(CC1)c1ncccc1)cccc2

InChI:

InChI=1/C21H27N3O4/c25-17(13-23-9-11-24(12-10-23)21-7-3-4-8-22-21)14-26-15-18-16-27-19-5-1-2-6-20(19)28-18/h1-8,17-18,25H,9-16H2/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.661 kcal/mol

Physical Properties
Molecular Weight: 385.464 g/mol	logS: -2.39618	SlogP: 1.4211	Reactive groups: 0

Topological Properties
Globularity: 0.0411803	Sterimol/B1: 2.80282	Sterimol/B2: 3.21389	Sterimol/B3: 4.01748
Sterimol/B4: 6.56719	Sterimol/L: 21.6603

Surface and Volume Properties
Accessible surface: 703.928	Positive charged surface: 528.738	Negative charged surface: 175.191	Volume: 374.75
Hydrophobic surface: 617.868	Hydrophilic surface: 86.06

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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: 1

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Ions/Tautomers related molecules

MMs01285655
ENAMINE-ZINC02686793